(3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde

C25H36O4 — CID 11486411

IUPAC(3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@]23C=CCC(C)(C)[C@@H]2CC=C(C=O)[C@H]13
InChIInChI=1S/C25H36O4/c1-15(2)18-9-7-16(3)13-19(18)28-22-21-17(14-26)8-10-20-24(4,5)11-6-12-25(20,21)23(27)29-22/h6,8,12,14-16,18-22H,7,9-11,13H2,1-5H3/t16-,18+,19-,20-,21+,22-,25+/m0/s1
InChIKeyWHSLCYLTVXDXQO-YRZUUKQPSA-N
MW400.56 g/mol
LogP5.08
Rot. Bonds4

About (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde

(3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde (PubChem CID 11486411) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
PubChem CID11486411
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@]23C=CCC(C)(C)[C@@H]2CC=C(C=O)[C@H]13
InChIInChI=1S/C25H36O4/c1-15(2)18-9-7-16(3)13-19(18)28-22-21-17(14-26)8-10-20-24(4,5)11-6-12-25(20,21)23(27)29-22/h6,8,12,14-16,18-22H,7,9-11,13H2,1-5H3/t16-,18+,19-,20-,21+,22-,25+/m0/s1
InChIKeyWHSLCYLTVXDXQO-YRZUUKQPSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde with MolForge

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Related Compounds

[(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 101153494
[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3S)-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 101602320
[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S)-5-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 101602321
Gymnodrimane C
CID 156582541
[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3R)-2-ethoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163085934
(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 71747582
(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 71747583
[17-(5-Methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 14845547
(3S,3aS,6aS,10S,10aR)-10-hydroxy-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 10835832
(3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one
CID 11475150
[17-(2-Methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 14845545
(3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
CID 101071614

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The IUPAC name of (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde (CID 11486411) is (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde.
What is the SMILES notation for (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The canonical SMILES for (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde is CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@]23C=CCC(C)(C)[C@@H]2CC=C(C=O)[C@H]13.
What is the InChIKey of (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The InChIKey is WHSLCYLTVXDXQO-YRZUUKQPSA-N. The full InChI is InChI=1S/C25H36O4/c1-15(2)18-9-7-16(3)13-19(18)28-22-21-17(14-26)8-10-20-24(4,5)11-6-12-25(20,21)23(27)29-22/h6,8,12,14-16,18-22H,7,9-11,13H2,1-5H3/t16-,18+,19-,20-,21+,22-,25+/m0/s1.
What are the key properties of (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
(3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde has a molecular weight of 400.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde is sourced from PubChem (CID 11486411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).