(4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol

C24H41NO3 — CID 170328442

About (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol

(4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol (PubChem CID 170328442) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
• PubChem CID: 170328442
• Molecular Formula: C24H41NO3
• Molecular Weight: 391.60 g/mol
• Exact Mass: 391.31
• IUPAC Name: (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
• SMILES: COC1=C(N)[C@@H](OC)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)C1O
• InChI: InChI=1S/C24H41NO3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)22(26)24(28-7)21(25)23(20)27-6/h10,12,14,19-20,22-23,26H,8-9,11,13,15,25H2,1-7H3/b17-12+,18-14+/t19-,20-,22?,23-/m0/s1
• InChIKey: ZYUVJURPRXMVQR-AAUYNWQDSA-N
• XLogP: 5.25
• TPSA: 64.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?

The IUPAC name of (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol (CID 170328442) is (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol.

What is the SMILES notation for (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?

The canonical SMILES for (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol is COC1=C(N)[C@@H](OC)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)C1O.

What is the InChIKey of (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?

The InChIKey is ZYUVJURPRXMVQR-AAUYNWQDSA-N. The full InChI is InChI=1S/C24H41NO3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)22(26)24(28-7)21(25)23(20)27-6/h10,12,14,19-20,22-23,26H,8-9,11,13,15,25H2,1-7H3/b17-12+,18-14+/t19-,20-,22?,23-/m0/s1.

What are the key properties of (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?

(4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol has a molecular weight of 391.60 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 170328442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).