(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C20H34O — CID 91753529

About (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 91753529) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

• Compound Name: (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
• PubChem CID: 91753529
• Molecular Formula: C20H34O
• Molecular Weight: 290.49 g/mol
• Exact Mass: 290.26
• IUPAC Name: (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
• SMILES: C=C/C(C)=C/CC1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C
• InChI: InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17?,19-,20+/m1/s1
• InChIKey: ZAZVCYBIABTSJR-ACODYVENSA-N
• XLogP: 5.50
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	290.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?

The IUPAC name of (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 91753529) is (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

What is the SMILES notation for (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?

The canonical SMILES for (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is C=C/C(C)=C/CC1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C.

What is the InChIKey of (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?

The InChIKey is ZAZVCYBIABTSJR-ACODYVENSA-N. The full InChI is InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17?,19-,20+/m1/s1.

What are the key properties of (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?

(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 290.49 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 91753529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).