(4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one

C22H32O4 — CID 162882962

About (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one

(4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one (PubChem CID 162882962) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one
• PubChem CID: 162882962
• Molecular Formula: C22H32O4
• Molecular Weight: 360.49 g/mol
• Exact Mass: 360.23
• IUPAC Name: (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one
• SMILES: CO[C@H]1CCC(=O)C(C[C@@H]2C(/C(C)=C\CC=C(C)C)=CC[C@]2(C)O)=C1O
• InChI: InChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)16-11-12-22(4,25)18(16)13-17-19(23)9-10-20(26-5)21(17)24/h7-8,11,18,20,24-25H,6,9-10,12-13H2,1-5H3/b15-8-/t18-,20+,22+/m1/s1
• InChIKey: CKTFDSDDVYJNBS-QOPAALGGSA-N
• XLogP: 4.57
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.49
LogP ≤ 5	4.57
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)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?

The IUPAC name of (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one (CID 162882962) is (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one.

What is the SMILES notation for (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?

The canonical SMILES for (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one is CO[C@H]1CCC(=O)C(C[C@@H]2C(/C(C)=C\CC=C(C)C)=CC[C@]2(C)O)=C1O.

What is the InChIKey of (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?

The InChIKey is CKTFDSDDVYJNBS-QOPAALGGSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)16-11-12-22(4,25)18(16)13-17-19(23)9-10-20(26-5)21(17)24/h7-8,11,18,20,24-25H,6,9-10,12-13H2,1-5H3/b15-8-/t18-,20+,22+/m1/s1.

What are the key properties of (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?

(4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one has a molecular weight of 360.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-hydroxy-2-[[(1R,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 162882962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).