(3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol

C27H41FO3 — CID 118427747

About (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol

(3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol (PubChem CID 118427747) has the molecular formula C27H41FO3 and a molecular weight of 432.62 g/mol. Its IUPAC name is (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol.

Molecular Properties

• Compound Name: (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol
• PubChem CID: 118427747
• Molecular Formula: C27H41FO3
• Molecular Weight: 432.62 g/mol
• Exact Mass: 432.30
• IUPAC Name: (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol
• SMILES: C=C/C(=C\C(=C)C(O)O[C@H]1CC(OC[C@@H]2CC=C(F)CC2)=C(CCC)C[C@H]1CC)CC
• InChI: InChI=1S/C27H41FO3/c1-6-10-23-16-22(9-4)26(31-27(29)19(5)15-20(7-2)8-3)17-25(23)30-18-21-11-13-24(28)14-12-21/h7,13,15,21-22,26-27,29H,2,5-6,8-12,14,16-18H2,1,3-4H3/b20-15+/t21-,22-,26+,27?/m1/s1
• InChIKey: HOOWAQCVPZNJOK-PISZSWDOSA-N
• XLogP: 7.31
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.62
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol?

The IUPAC name of (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol (CID 118427747) is (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol.

What is the SMILES notation for (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol?

The canonical SMILES for (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol is C=C/C(=C\C(=C)C(O)O[C@H]1CC(OC[C@@H]2CC=C(F)CC2)=C(CCC)C[C@H]1CC)CC.

What is the InChIKey of (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol?

The InChIKey is HOOWAQCVPZNJOK-PISZSWDOSA-N. The full InChI is InChI=1S/C27H41FO3/c1-6-10-23-16-22(9-4)26(31-27(29)19(5)15-20(7-2)8-3)17-25(23)30-18-21-11-13-24(28)14-12-21/h7,13,15,21-22,26-27,29H,2,5-6,8-12,14,16-18H2,1,3-4H3/b20-15+/t21-,22-,26+,27?/m1/s1.

What are the key properties of (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol?

(3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol has a molecular weight of 432.62 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-4-ethyl-1-[(1S,6R)-6-ethyl-3-[[(1S)-4-fluorocyclohex-3-en-1-yl]methoxy]-4-propylcyclohex-3-en-1-yl]oxy-2-methylidenehexa-3,5-dien-1-ol is sourced from PubChem (CID 118427747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).