(1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol

C₂₅H₄₄O₆ — CID 155616996

About (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol

(1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol (PubChem CID 155616996) has the molecular formula C₂₅H₄₄O₆ and a molecular weight of 440.62 g/mol. Its IUPAC name is (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol.

Molecular Properties

• Compound Name: (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
• PubChem CID: 155616996
• Molecular Formula: C₂₅H₄₄O₆
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.31
• IUPAC Name: (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
• SMILES: CC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](OC)C[C@H](OC)[C@H]1OC
• InChI: InChI=1S/C25H44O6/c1-9-20(27-5)17(4)18-13-19(18)23(26)15(2)11-10-12-16(3)24-25(30-8)21(28-6)14-22(29-7)31-24/h10-12,15,17-26H,9,13-14H2,1-8H3/b11-10+,16-12+/t15-,17-,18+,19-,20-,21-,22+,23+,24-,25+/m0/s1
• InChIKey: KFVDNJXQOSOJSQ-KVXLMMBTSA-N
• XLogP: 3.97
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol?

The IUPAC name of (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol (CID 155616996) is (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol.

What is the SMILES notation for (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol?

The canonical SMILES for (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol is CC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](OC)C[C@H](OC)[C@H]1OC.

What is the InChIKey of (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol?

The InChIKey is KFVDNJXQOSOJSQ-KVXLMMBTSA-N. The full InChI is InChI=1S/C25H44O6/c1-9-20(27-5)17(4)18-13-19(18)23(26)15(2)11-10-12-16(3)24-25(30-8)21(28-6)14-22(29-7)31-24/h10-12,15,17-26H,9,13-14H2,1-8H3/b11-10+,16-12+/t15-,17-,18+,19-,20-,21-,22+,23+,24-,25+/m0/s1.

What are the key properties of (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol?

(1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol has a molecular weight of 440.62 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol is sourced from PubChem (CID 155616996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155616996 — identifiers, structure, computed properties (public domain)

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