(3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one

C15H20O3 — CID 10955904

IUPAC(3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]3[C@H](C)[C@@H](O)C=C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,9-13,16H,1,4,6H2,2-3H3/t9-,10+,11+,12-,13-,15+/m1/s1
InChIKeyFHCQFAUWWAMRPG-FTWLFHFGSA-N
MW248.32 g/mol
LogP2.07
Rot. Bonds

About (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one

(3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one (PubChem CID 10955904) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
PubChem CID10955904
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]3[C@H](C)[C@@H](O)C=C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,9-13,16H,1,4,6H2,2-3H3/t9-,10+,11+,12-,13-,15+/m1/s1
InChIKeyFHCQFAUWWAMRPG-FTWLFHFGSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione
CID 162911590
5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14467711
(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 44572681
(3aS,5aR,8R,9aR,9bS)-5a-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 162988908
(1S,2S,6S,9R,11S,12R,14S)-11-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecane-4,10-dione
CID 163874128
(1S,6S,9R,10S,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 118701113
(1S,2S,6R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 163016795
(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione
CID 162821786
(1S,3S,6S,10S,11S,12R)-12-hydroxy-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
CID 52950240
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058
(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 25136690
(3aS,6S,6aS,9aR,9bS)-6a-chloro-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14466138

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one (CID 10955904) is (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one is C=C1C(=O)O[C@H]2[C@H]3[C@H](C)[C@@H](O)C=C[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one?
The InChIKey is FHCQFAUWWAMRPG-FTWLFHFGSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,9-13,16H,1,4,6H2,2-3H3/t9-,10+,11+,12-,13-,15+/m1/s1.
What are the key properties of (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one?
(3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 10955904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).