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

C28H50O6Si — CID 11489104

About (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-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-hydroxy-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one (PubChem CID 11489104) has the molecular formula C28H50O6Si and a molecular weight of 510.79 g/mol. Its IUPAC name is (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-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-hydroxy-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
• PubChem CID: 11489104
• Molecular Formula: C28H50O6Si
• Molecular Weight: 510.79 g/mol
• Exact Mass: 510.34
• IUPAC Name: (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-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(O)/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)C(=O)[C@](C)(CCC2OCCO2)[C@H](C)C1
• InChI: InChI=1S/C28H50O6Si/c1-10-31-23-19-21(3)28(7,14-13-24-32-16-17-33-24)26(30)25(23)22(29)18-20(2)12-11-15-34-35(8,9)27(4,5)6/h18,21-22,24,29H,10-17,19H2,1-9H3/b20-18+/t21-,22?,28-/m1/s1
• InChIKey: UAFVDRAVUJXFMQ-QYJKWLOKSA-N
• XLogP: 6.15
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.79
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-hydroxy-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-hydroxy-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one (CID 11489104) is (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-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-hydroxy-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-hydroxy-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(O)/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)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-hydroxy-3-methylhex-2-enyl]-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one?

The InChIKey is UAFVDRAVUJXFMQ-QYJKWLOKSA-N. The full InChI is InChI=1S/C28H50O6Si/c1-10-31-23-19-21(3)28(7,14-13-24-32-16-17-33-24)26(30)25(23)22(29)18-20(2)12-11-15-34-35(8,9)27(4,5)6/h18,21-22,24,29H,10-17,19H2,1-9H3/b20-18+/t21-,22?,28-/m1/s1.

What are the key properties of (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-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-hydroxy-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 510.79 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-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 11489104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).