(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

C25H36O5 — CID 101071614

IUPAC(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
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@]23C(=O)CCC(C)(C)[C@@H]2CC=C(C=O)[C@H]13
InChIInChI=1S/C25H36O5/c1-14(2)17-8-6-15(3)12-18(17)29-22-21-16(13-26)7-9-19-24(4,5)11-10-20(27)25(19,21)23(28)30-22/h7,13-15,17-19,21-22H,6,8-12H2,1-5H3/t15-,17+,18-,19-,21+,22-,25-/m0/s1
InChIKeyWZHQMSFKFAUZQH-HGVFYGAISA-N
MW416.56 g/mol
LogP4.48
Rot. Bonds4

About (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

(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 (PubChem CID 101071614) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[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-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
PubChem CID101071614
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(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
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@]23C(=O)CCC(C)(C)[C@@H]2CC=C(C=O)[C@H]13
InChIInChI=1S/C25H36O5/c1-14(2)17-8-6-15(3)12-18(17)29-22-21-16(13-26)7-9-19-24(4,5)11-10-20(27)25(19,21)23(28)30-22/h7,13-15,17-19,21-22H,6,8-12H2,1-5H3/t15-,17+,18-,19-,21+,22-,25-/m0/s1
InChIKeyWZHQMSFKFAUZQH-HGVFYGAISA-N
XLogP4.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[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-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde (CID 101071614) is (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.
What is the SMILES notation for (3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[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-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde is CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@]23C(=O)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-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
The InChIKey is WZHQMSFKFAUZQH-HGVFYGAISA-N. The full InChI is InChI=1S/C25H36O5/c1-14(2)17-8-6-15(3)12-18(17)29-22-21-16(13-26)7-9-19-24(4,5)11-10-20(27)25(19,21)23(28)30-22/h7,13-15,17-19,21-22H,6,8-12H2,1-5H3/t15-,17+,18-,19-,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-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
(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 has a molecular weight of 416.56 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde is sourced from PubChem (CID 101071614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).