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

C30H54O7Si — CID 11226687

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

(5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one (PubChem CID 11226687) has the molecular formula C30H54O7Si and a molecular weight of 554.84 g/mol. Its IUPAC name is (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
• PubChem CID: 11226687
• Molecular Formula: C30H54O7Si
• Molecular Weight: 554.84 g/mol
• Exact Mass: 554.36
• IUPAC Name: (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
• SMILES: CCOC1=C(C(/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)OCOC)C(=O)[C@](C)(CCC2OCCO2)[C@H](C)C1
• InChI: InChI=1S/C30H54O7Si/c1-11-33-25-20-23(3)30(7,15-14-26-34-17-18-35-26)28(31)27(25)24(36-21-32-8)19-22(2)13-12-16-37-38(9,10)29(4,5)6/h19,23-24,26H,11-18,20-21H2,1-10H3/b22-19+/t23-,24?,30-/m1/s1
• InChIKey: UZTHOECSVDYRMS-XJYMHNLUSA-N
• XLogP: 6.78
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.84
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
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 (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one?

The IUPAC name of (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one (CID 11226687) is (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one.

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

The canonical SMILES for (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one is CCOC1=C(C(/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)OCOC)C(=O)[C@](C)(CCC2OCCO2)[C@H](C)C1.

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

The InChIKey is UZTHOECSVDYRMS-XJYMHNLUSA-N. The full InChI is InChI=1S/C30H54O7Si/c1-11-33-25-20-23(3)30(7,15-14-26-34-17-18-35-26)28(31)27(25)24(36-21-32-8)19-22(2)13-12-16-37-38(9,10)29(4,5)6/h19,23-24,26H,11-18,20-21H2,1-10H3/b22-19+/t23-,24?,30-/m1/s1.

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

(5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one has a molecular weight of 554.84 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11226687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).