(3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane

C40H56O — CID 163037210

About (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane

(3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane (PubChem CID 163037210) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane.

Molecular Properties

• Compound Name: (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane
• PubChem CID: 163037210
• Molecular Formula: C40H56O
• Molecular Weight: 552.89 g/mol
• Exact Mass: 552.43
• IUPAC Name: (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane
• SMILES: CC1=CCCC(C)(C)[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)CC[C@@H]1OC1(C)C
• InChI: InChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-26,28,37-38H,16,27,29-30H2,1-10H3/b12-11+,19-13-,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38-/m0/s1
• InChIKey: CGHSLDCVYVQRJG-DQDKXUCJSA-N
• XLogP: 11.84
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.89
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane?

The IUPAC name of (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane (CID 163037210) is (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane.

What is the SMILES notation for (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane?

The canonical SMILES for (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane is CC1=CCCC(C)(C)[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)CC[C@@H]1OC1(C)C.

What is the InChIKey of (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane?

The InChIKey is CGHSLDCVYVQRJG-DQDKXUCJSA-N. The full InChI is InChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-26,28,37-38H,16,27,29-30H2,1-10H3/b12-11+,19-13-,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38-/m0/s1.

What are the key properties of (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane?

(3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane has a molecular weight of 552.89 g/mol, XLogP of 11.84, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane is sourced from PubChem (CID 163037210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).