(1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane

C42H62O2 — CID 12986464

About (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane

(1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane (PubChem CID 12986464) has the molecular formula C42H62O2 and a molecular weight of 598.96 g/mol. Its IUPAC name is (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane.

Molecular Properties

• Compound Name: (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane
• PubChem CID: 12986464
• Molecular Formula: C42H62O2
• Molecular Weight: 598.96 g/mol
• Exact Mass: 598.47
• IUPAC Name: (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane
• SMILES: COC(C)(C)[C@H]1CC[C@](C)(OC)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C42H62O2/c1-33(2)19-15-22-36(5)25-17-27-37(6)26-16-23-34(3)20-13-14-21-35(4)24-18-28-38(7)29-30-40-39(41(8,9)43-11)31-32-42(40,10)44-12/h13-14,16-21,23-30,39-40H,15,22,31-32H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+/t39-,40+,42-/m0/s1
• InChIKey: AFFBSSFOROWAJL-SSTVYXBJSA-N
• XLogP: 12.10
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.96
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane?

The IUPAC name of (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane (CID 12986464) is (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane.

What is the SMILES notation for (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane?

The canonical SMILES for (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane is COC(C)(C)[C@H]1CC[C@](C)(OC)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C.

What is the InChIKey of (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane?

The InChIKey is AFFBSSFOROWAJL-SSTVYXBJSA-N. The full InChI is InChI=1S/C42H62O2/c1-33(2)19-15-22-36(5)25-17-27-37(6)26-16-23-34(3)20-13-14-21-35(4)24-18-28-38(7)29-30-40-39(41(8,9)43-11)31-32-42(40,10)44-12/h13-14,16-21,23-30,39-40H,15,22,31-32H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+/t39-,40+,42-/m0/s1.

What are the key properties of (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane?

(1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane has a molecular weight of 598.96 g/mol, XLogP of 12.10, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane is sourced from PubChem (CID 12986464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).