(3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde

C34H56O6 — CID 24796030

About (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde

(3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde (PubChem CID 24796030) has the molecular formula C34H56O6 and a molecular weight of 560.82 g/mol. Its IUPAC name is (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

• Compound Name: (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde
• PubChem CID: 24796030
• Molecular Formula: C34H56O6
• Molecular Weight: 560.82 g/mol
• Exact Mass: 560.41
• IUPAC Name: (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde
• SMILES: CC(C)[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2C(C=O)C([C@@]3(C)C[C@H]4OC(C)(C)O[C@H]4C[C@@H]3C=O)CC[C@]12C
• InChI: InChI=1S/C34H56O6/c1-19(2)20(3)29-30(40-32(7,8)39-29)21(4)24-11-12-25-23(18-36)26(13-14-33(24,25)9)34(10)16-28-27(15-22(34)17-35)37-31(5,6)38-28/h17-30H,11-16H2,1-10H3/t20-,21+,22-,23?,24-,25+,26?,27+,28-,29-,30-,33-,34+/m1/s1
• InChIKey: MASNYYBDEIFBKT-SPWMGURUSA-N
• XLogP: 6.83
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.82
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde?

The IUPAC name of (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde (CID 24796030) is (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde.

What is the SMILES notation for (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde?

The canonical SMILES for (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde is CC(C)[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2C(C=O)C([C@@]3(C)C[C@H]4OC(C)(C)O[C@H]4C[C@@H]3C=O)CC[C@]12C.

What is the InChIKey of (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde?

The InChIKey is MASNYYBDEIFBKT-SPWMGURUSA-N. The full InChI is InChI=1S/C34H56O6/c1-19(2)20(3)29-30(40-32(7,8)39-29)21(4)24-11-12-25-23(18-36)26(13-14-33(24,25)9)34(10)16-28-27(15-22(34)17-35)37-31(5,6)38-28/h17-30H,11-16H2,1-10H3/t20-,21+,22-,23?,24-,25+,26?,27+,28-,29-,30-,33-,34+/m1/s1.

What are the key properties of (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde?

(3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 560.82 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 24796030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).