(2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one

C25H38O5Si — CID 15521265

IUPAC(2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one
SMILESC=C[C@]1(C)[C@@H](OCc2ccccc2)C[C@H](O[Si](C)(C)C)C(=O)[C@H]1COC1CCCCO1
InChIInChI=1S/C25H38O5Si/c1-6-25(2)20(18-29-23-14-10-11-15-27-23)24(26)21(30-31(3,4)5)16-22(25)28-17-19-12-8-7-9-13-19/h6-9,12-13,20-23H,1,10-11,14-18H2,2-5H3/t20-,21+,22+,23?,25+/m1/s1
InChIKeyFEXKUHMDBZBFJX-KEJNYHSHSA-N
MW446.66 g/mol
LogP5.12
Rot. Bonds9

About (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one

(2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one (PubChem CID 15521265) has the molecular formula C25H38O5Si and a molecular weight of 446.66 g/mol. Its IUPAC name is (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one
PubChem CID15521265
Molecular FormulaC25H38O5Si
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Name(2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one
SMILESC=C[C@]1(C)[C@@H](OCc2ccccc2)C[C@H](O[Si](C)(C)C)C(=O)[C@H]1COC1CCCCO1
InChIInChI=1S/C25H38O5Si/c1-6-25(2)20(18-29-23-14-10-11-15-27-23)24(26)21(30-31(3,4)5)16-22(25)28-17-19-12-8-7-9-13-19/h6-9,12-13,20-23H,1,10-11,14-18H2,2-5H3/t20-,21+,22+,23?,25+/m1/s1
InChIKeyFEXKUHMDBZBFJX-KEJNYHSHSA-N
XLogP5.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one?
The IUPAC name of (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one (CID 15521265) is (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one is C=C[C@]1(C)[C@@H](OCc2ccccc2)C[C@H](O[Si](C)(C)C)C(=O)[C@H]1COC1CCCCO1.
What is the InChIKey of (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one?
The InChIKey is FEXKUHMDBZBFJX-KEJNYHSHSA-N. The full InChI is InChI=1S/C25H38O5Si/c1-6-25(2)20(18-29-23-14-10-11-15-27-23)24(26)21(30-31(3,4)5)16-22(25)28-17-19-12-8-7-9-13-19/h6-9,12-13,20-23H,1,10-11,14-18H2,2-5H3/t20-,21+,22+,23?,25+/m1/s1.
What are the key properties of (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one?
(2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one has a molecular weight of 446.66 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6S)-3-ethenyl-3-methyl-2-(oxan-2-yloxymethyl)-4-phenylmethoxy-6-trimethylsilyloxycyclohexan-1-one is sourced from PubChem (CID 15521265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).