1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one

C39H70O6Si — CID 163653532

About 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one

1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one (PubChem CID 163653532) has the molecular formula C39H70O6Si and a molecular weight of 663.07 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one
• PubChem CID: 163653532
• Molecular Formula: C39H70O6Si
• Molecular Weight: 663.07 g/mol
• Exact Mass: 662.49
• IUPAC Name: 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one
• SMILES: CC[Si](CC)(CC)O[C@H](C)[C@H](OC)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CCC(=O)C2CCC(CO)CC2)CC[C@@H]1C
• InChI: InChI=1S/C39H70O6Si/c1-11-46(12-2,13-3)45-31(8)37(42-10)30(7)38-39(9,44-38)25-27(4)15-14-16-28(5)36-29(6)17-22-34(43-36)23-24-35(41)33-20-18-32(26-40)19-21-33/h14-16,27,29-34,36-38,40H,11-13,17-26H2,1-10H3/b15-14+,28-16+/t27-,29+,30-,31-,32?,33?,34-,36-,37-,38-,39-/m1/s1
• InChIKey: NZGVBMROCBMQPP-ODNPWHPXSA-N
• XLogP: 9.07
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.07
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one?

The IUPAC name of 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one (CID 163653532) is 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one.

What is the SMILES notation for 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one?

The canonical SMILES for 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one is CC[Si](CC)(CC)O[C@H](C)[C@H](OC)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CCC(=O)C2CCC(CO)CC2)CC[C@@H]1C.

What is the InChIKey of 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one?

The InChIKey is NZGVBMROCBMQPP-ODNPWHPXSA-N. The full InChI is InChI=1S/C39H70O6Si/c1-11-46(12-2,13-3)45-31(8)37(42-10)30(7)38-39(9,44-38)25-27(4)15-14-16-28(5)36-29(6)17-22-34(43-36)23-24-35(41)33-20-18-32(26-40)19-21-33/h14-16,27,29-34,36-38,40H,11-13,17-26H2,1-10H3/b15-14+,28-16+/t27-,29+,30-,31-,32?,33?,34-,36-,37-,38-,39-/m1/s1.

What are the key properties of 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one?

1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one has a molecular weight of 663.07 g/mol, XLogP of 9.07, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one is sourced from PubChem (CID 163653532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).