(1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

C16H22O5Si — CID 101040019

IUPAC(1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(C(O[Si](C)(C)C)[C@@]23O[C@@H]2[C@@H](C)OC3=O)cc1
InChIInChI=1S/C16H22O5Si/c1-10-13-16(20-13,15(17)19-10)14(21-22(3,4)5)11-6-8-12(18-2)9-7-11/h6-10,13-14H,1-5H3/t10-,13-,14?,16+/m1/s1
InChIKeySMJPMEDFPCAXIE-WZJFGWBNSA-N
MW322.43 g/mol
LogP2.67
Rot. Bonds5

About (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

(1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 101040019) has the molecular formula C16H22O5Si and a molecular weight of 322.43 g/mol. Its IUPAC name is (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID101040019
Molecular FormulaC16H22O5Si
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name(1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(C(O[Si](C)(C)C)[C@@]23O[C@@H]2[C@@H](C)OC3=O)cc1
InChIInChI=1S/C16H22O5Si/c1-10-13-16(20-13,15(17)19-10)14(21-22(3,4)5)11-6-8-12(18-2)9-7-11/h6-10,13-14H,1-5H3/t10-,13-,14?,16+/m1/s1
InChIKeySMJPMEDFPCAXIE-WZJFGWBNSA-N
XLogP2.67
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 101040019) is (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is COc1ccc(C(O[Si](C)(C)C)[C@@]23O[C@@H]2[C@@H](C)OC3=O)cc1.
What is the InChIKey of (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is SMJPMEDFPCAXIE-WZJFGWBNSA-N. The full InChI is InChI=1S/C16H22O5Si/c1-10-13-16(20-13,15(17)19-10)14(21-22(3,4)5)11-6-8-12(18-2)9-7-11/h6-10,13-14H,1-5H3/t10-,13-,14?,16+/m1/s1.
What are the key properties of (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 322.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-1-[(4-methoxyphenyl)-trimethylsilyloxymethyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101040019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).