(1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one

C39H54O9 — CID 160808268

IUPAC(1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
SMILESC[C@H]1OC(=O)C2=C[C@H]3CCCC[C@H]3[C@H](O)[C@@H]21.C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](O)[C@H]12.C[C@H]1OC(=O)[C@@H]2[C@@H]3O[C@@H]([C@@H]4CCCC[C@@H]43)[C@@H]21
InChIInChI=1S/3C13H18O3/c1-6-9-10(13(14)15-6)12-8-5-3-2-4-7(8)11(9)16-12;2*1-7-11-10(13(15)16-7)6-8-4-2-3-5-9(8)12(11)14/h6-12H,2-5H2,1H3;6-7,9-12,14H,2-5H2,1H3;6-9,11-12,14H,2-5H2,1H3/t6-,7-,8+,9-,10+,11+,12-;7-,9-,10-,11-,12+;7-,8-,9-,11-,12+/m111/s1
InChIKeySDZDACNNBQTBHQ-JDSVTVPOSA-N
MW666.85 g/mol
LogP5.06
Rot. Bonds

About (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one

(1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one (PubChem CID 160808268) has the molecular formula C39H54O9 and a molecular weight of 666.85 g/mol. Its IUPAC name is (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one.

Molecular Properties

Compound Name(1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
PubChem CID160808268
Molecular FormulaC39H54O9
Molecular Weight666.85 g/mol
Exact Mass666.38
IUPAC Name(1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
SMILESC[C@H]1OC(=O)C2=C[C@H]3CCCC[C@H]3[C@H](O)[C@@H]21.C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](O)[C@H]12.C[C@H]1OC(=O)[C@@H]2[C@@H]3O[C@@H]([C@@H]4CCCC[C@@H]43)[C@@H]21
InChIInChI=1S/3C13H18O3/c1-6-9-10(13(14)15-6)12-8-5-3-2-4-7(8)11(9)16-12;2*1-7-11-10(13(15)16-7)6-8-4-2-3-5-9(8)12(11)14/h6-12H,2-5H2,1H3;6-7,9-12,14H,2-5H2,1H3;6-9,11-12,14H,2-5H2,1H3/t6-,7-,8+,9-,10+,11+,12-;7-,9-,10-,11-,12+;7-,8-,9-,11-,12+/m111/s1
InChIKeySDZDACNNBQTBHQ-JDSVTVPOSA-N
XLogP5.06
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one with MolForge

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Related Compounds

4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 22463400
12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
CID 22463397
(1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 10828236
(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
CID 66696473
(1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 143261588
(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 10712864
(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one
CID 86758089
(3R,3aS,4S,4aR,8aS,9aR)-4-(hydroxymethyl)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 58985810
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
CID 134836296
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
(4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol
CID 100936275
(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde
CID 89201076

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one?
The IUPAC name of (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one (CID 160808268) is (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one.
What is the SMILES notation for (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one?
The canonical SMILES for (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one is C[C@H]1OC(=O)C2=C[C@H]3CCCC[C@H]3[C@H](O)[C@@H]21.C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](O)[C@H]12.C[C@H]1OC(=O)[C@@H]2[C@@H]3O[C@@H]([C@@H]4CCCC[C@@H]43)[C@@H]21.
What is the InChIKey of (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one?
The InChIKey is SDZDACNNBQTBHQ-JDSVTVPOSA-N. The full InChI is InChI=1S/3C13H18O3/c1-6-9-10(13(14)15-6)12-8-5-3-2-4-7(8)11(9)16-12;2*1-7-11-10(13(15)16-7)6-8-4-2-3-5-9(8)12(11)14/h6-12H,2-5H2,1H3;6-7,9-12,14H,2-5H2,1H3;6-9,11-12,14H,2-5H2,1H3/t6-,7-,8+,9-,10+,11+,12-;7-,9-,10-,11-,12+;7-,8-,9-,11-,12+/m111/s1.
What are the key properties of (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one?
(1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one has a molecular weight of 666.85 g/mol, XLogP of 5.06, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one is sourced from PubChem (CID 160808268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).