(3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one

C49H72O8 — CID 161224957

IUPAC(3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one
SMILESC=C1C[C@@H]2CC[C@@H]3CC=CC[C@]32O1.C[C@@]1(O)C[C@H]2CCC[C@H]3CC(=O)O[C@@]23C1.C[C@H]1C[C@H]2CCCC[C@H]3CC(=O)O[C@@]23C1.C[C@H]1C[C@H]2CCC[C@H]3CC(=O)O[C@@]23C1
InChIInChI=1S/C13H20O2.C12H18O3.C12H18O2.C12H16O/c1-9-6-10-4-2-3-5-11-7-12(14)15-13(10,11)8-9;1-11(14)6-9-4-2-3-8-5-10(13)15-12(8,9)7-11;1-8-5-9-3-2-4-10-6-11(13)14-12(9,10)7-8;1-9-8-11-6-5-10-4-2-3-7-12(10,11)13-9/h9-11H,2-8H2,1H3;8-9,14H,2-7H2,1H3;8-10H,2-7H2,1H3;2-3,10-11H,1,4-8H2/t9-,10+,11-,13-;8-,9+,11+,12+;8-,9+,10-,12-;10-,11-,12-/m0000/s1
InChIKeyUXZMKXIKIRABGJ-QGLNEFGTSA-N
MW789.11 g/mol
LogP10.10
Rot. Bonds

About (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one

(3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one (PubChem CID 161224957) has the molecular formula C49H72O8 and a molecular weight of 789.11 g/mol. Its IUPAC name is (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one.

Molecular Properties

Compound Name(3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one
PubChem CID161224957
Molecular FormulaC49H72O8
Molecular Weight789.11 g/mol
Exact Mass788.52
IUPAC Name(3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one
SMILESC=C1C[C@@H]2CC[C@@H]3CC=CC[C@]32O1.C[C@@]1(O)C[C@H]2CCC[C@H]3CC(=O)O[C@@]23C1.C[C@H]1C[C@H]2CCCC[C@H]3CC(=O)O[C@@]23C1.C[C@H]1C[C@H]2CCC[C@H]3CC(=O)O[C@@]23C1
InChIInChI=1S/C13H20O2.C12H18O3.C12H18O2.C12H16O/c1-9-6-10-4-2-3-5-11-7-12(14)15-13(10,11)8-9;1-11(14)6-9-4-2-3-8-5-10(13)15-12(8,9)7-11;1-8-5-9-3-2-4-10-6-11(13)14-12(9,10)7-8;1-9-8-11-6-5-10-4-2-3-7-12(10,11)13-9/h9-11H,2-8H2,1H3;8-9,14H,2-7H2,1H3;8-10H,2-7H2,1H3;2-3,10-11H,1,4-8H2/t9-,10+,11-,13-;8-,9+,11+,12+;8-,9+,10-,12-;10-,11-,12-/m0000/s1
InChIKeyUXZMKXIKIRABGJ-QGLNEFGTSA-N
XLogP10.10
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.11
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one with MolForge

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Related Compounds

10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 122443649
(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 122450983
(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-ol
CID 101412393
(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one
CID 163573195
(2S,3aR,7aR)-2-methyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 101060141
(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 22212489
17-hydroxy-15-methyl-6-azatetracyclo[8.7.0.01,13.06,17]heptadecan-11-one
CID 163056711
1-cyclopentyl-3,5-dimethylcyclohexan-1-ol
CID 64737719
(1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 12989874
(3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde
CID 131033853
(1S,4R,6S,9S,11S)-2,11-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-14-en-8-one
CID 163187929
(2R,3aR,4'R,7S,7aR)-4',7,7a-trimethylspiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 24879817

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one?
The IUPAC name of (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one (CID 161224957) is (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one.
What is the SMILES notation for (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one?
The canonical SMILES for (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one is C=C1C[C@@H]2CC[C@@H]3CC=CC[C@]32O1.C[C@@]1(O)C[C@H]2CCC[C@H]3CC(=O)O[C@@]23C1.C[C@H]1C[C@H]2CCCC[C@H]3CC(=O)O[C@@]23C1.C[C@H]1C[C@H]2CCC[C@H]3CC(=O)O[C@@]23C1.
What is the InChIKey of (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one?
The InChIKey is UXZMKXIKIRABGJ-QGLNEFGTSA-N. The full InChI is InChI=1S/C13H20O2.C12H18O3.C12H18O2.C12H16O/c1-9-6-10-4-2-3-5-11-7-12(14)15-13(10,11)8-9;1-11(14)6-9-4-2-3-8-5-10(13)15-12(8,9)7-11;1-8-5-9-3-2-4-10-6-11(13)14-12(9,10)7-8;1-9-8-11-6-5-10-4-2-3-7-12(10,11)13-9/h9-11H,2-8H2,1H3;8-9,14H,2-7H2,1H3;8-10H,2-7H2,1H3;2-3,10-11H,1,4-8H2/t9-,10+,11-,13-;8-,9+,11+,12+;8-,9+,10-,12-;10-,11-,12-/m0000/s1.
What are the key properties of (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one?
(3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one has a molecular weight of 789.11 g/mol, XLogP of 10.10, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,8R,9aS)-8-hydroxy-8-methyl-3,3a,4,5,6,6a,7,9-octahydrocyclopenta[h][1]benzofuran-2-one;(3aS,6aR,8S,9aS)-8-methyl-3a,4,5,6,6a,7,8,9-octahydro-3H-cyclopenta[h][1]benzofuran-2-one;(3aS,5aR,9aS)-2-methylidene-3a,4,5,5a,6,9-hexahydro-3H-indeno[7a,1-b]furan;(1S,5S,10R,12S)-12-methyl-2-oxatricyclo[8.3.0.01,5]tridecan-3-one is sourced from PubChem (CID 161224957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).