(4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one

C29H52O7Si — CID 11261236

About (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one

(4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one (PubChem CID 11261236) has the molecular formula C29H52O7Si and a molecular weight of 540.81 g/mol. Its IUPAC name is (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 11261236
• Molecular Formula: C29H52O7Si
• Molecular Weight: 540.81 g/mol
• Exact Mass: 540.35
• IUPAC Name: (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one
• SMILES: COCOC(/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)C1=C(CO)[C@](C)(CCC2OCCO2)[C@H](C)CC1=O
• InChI: InChI=1S/C29H52O7Si/c1-21(11-10-14-36-37(8,9)28(3,4)5)17-25(35-20-32-7)27-23(19-30)29(6,22(2)18-24(27)31)13-12-26-33-15-16-34-26/h17,22,25-26,30H,10-16,18-20H2,1-9H3/b21-17+/t22-,25?,29-/m1/s1
• InChIKey: FJTCTIBVMNKLQF-VZRDEKSKSA-N
• XLogP: 5.78
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.81
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one?

The IUPAC name of (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one (CID 11261236) is (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one?

The canonical SMILES for (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one is COCOC(/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)C1=C(CO)[C@](C)(CCC2OCCO2)[C@H](C)CC1=O.

What is the InChIKey of (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one?

The InChIKey is FJTCTIBVMNKLQF-VZRDEKSKSA-N. The full InChI is InChI=1S/C29H52O7Si/c1-21(11-10-14-36-37(8,9)28(3,4)5)17-25(35-20-32-7)27-23(19-30)29(6,22(2)18-24(27)31)13-12-26-33-15-16-34-26/h17,22,25-26,30H,10-16,18-20H2,1-9H3/b21-17+/t22-,25?,29-/m1/s1.

What are the key properties of (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one?

(4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one has a molecular weight of 540.81 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11261236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).