(8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene

C27H44 — CID 45044030

About (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene

(8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene (PubChem CID 45044030) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene.

Molecular Properties

• Compound Name: (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene
• PubChem CID: 45044030
• Molecular Formula: C27H44
• Molecular Weight: 368.65 g/mol
• Exact Mass: 368.34
• IUPAC Name: (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene
• SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2C3=CCC4CCC[C@@]4(C)C3CCC21C
• InChI: InChI=1S/C27H44/c1-18(2)19(3)9-10-20(4)23-13-14-24-22-12-11-21-8-7-16-26(21,5)25(22)15-17-27(23,24)6/h9-10,12,18-21,23-25H,7-8,11,13-17H2,1-6H3/b10-9+/t19-,20+,21?,23?,24?,25?,26+,27?/m0/s1
• InChIKey: VOYKELMCSUDIBK-DYFPWNIDSA-N
• XLogP: 8.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.65
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene?

The IUPAC name of (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene (CID 45044030) is (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene.

What is the SMILES notation for (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene?

The canonical SMILES for (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene is CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2C3=CCC4CCC[C@@]4(C)C3CCC21C.

What is the InChIKey of (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene?

The InChIKey is VOYKELMCSUDIBK-DYFPWNIDSA-N. The full InChI is InChI=1S/C27H44/c1-18(2)19(3)9-10-20(4)23-13-14-24-22-12-11-21-8-7-16-26(21,5)25(22)15-17-27(23,24)6/h9-10,12,18-21,23-25H,7-8,11,13-17H2,1-6H3/b10-9+/t19-,20+,21?,23?,24?,25?,26+,27?/m0/s1.

What are the key properties of (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene?

(8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene has a molecular weight of 368.65 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene is sourced from PubChem (CID 45044030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).