(3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one

C35H50O6Si — CID 52912328

IUPAC(3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one
SMILESC=C(C(=O)[C@H]1O[C@@H](COCc2ccccc2)C(=C)C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](C)CCOCc1ccc(OC)cc1
InChIInChI=1S/C35H50O6Si/c1-25(19-20-38-22-29-15-17-30(37-7)18-16-29)27(3)33(36)34-31(41-42(8,9)35(4,5)6)21-26(2)32(40-34)24-39-23-28-13-11-10-12-14-28/h10-18,25,31-32,34H,2-3,19-24H2,1,4-9H3/t25-,31+,32+,34+/m1/s1
InChIKeyLQVIRPMKDGPYRY-LBDRINLVSA-N
MW594.87 g/mol
LogP7.68
Rot. Bonds15

About (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one

(3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one (PubChem CID 52912328) has the molecular formula C35H50O6Si and a molecular weight of 594.87 g/mol. Its IUPAC name is (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one
PubChem CID52912328
Molecular FormulaC35H50O6Si
Molecular Weight594.87 g/mol
Exact Mass594.34
IUPAC Name(3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one
SMILESC=C(C(=O)[C@H]1O[C@@H](COCc2ccccc2)C(=C)C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](C)CCOCc1ccc(OC)cc1
InChIInChI=1S/C35H50O6Si/c1-25(19-20-38-22-29-15-17-30(37-7)18-16-29)27(3)33(36)34-31(41-42(8,9)35(4,5)6)21-26(2)32(40-34)24-39-23-28-13-11-10-12-14-28/h10-18,25,31-32,34H,2-3,19-24H2,1,4-9H3/t25-,31+,32+,34+/m1/s1
InChIKeyLQVIRPMKDGPYRY-LBDRINLVSA-N
XLogP7.68
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one?
The IUPAC name of (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one (CID 52912328) is (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one.
What is the SMILES notation for (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one?
The canonical SMILES for (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one is C=C(C(=O)[C@H]1O[C@@H](COCc2ccccc2)C(=C)C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](C)CCOCc1ccc(OC)cc1.
What is the InChIKey of (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one?
The InChIKey is LQVIRPMKDGPYRY-LBDRINLVSA-N. The full InChI is InChI=1S/C35H50O6Si/c1-25(19-20-38-22-29-15-17-30(37-7)18-16-29)27(3)33(36)34-31(41-42(8,9)35(4,5)6)21-26(2)32(40-34)24-39-23-28-13-11-10-12-14-28/h10-18,25,31-32,34H,2-3,19-24H2,1,4-9H3/t25-,31+,32+,34+/m1/s1.
What are the key properties of (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one?
(3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one has a molecular weight of 594.87 g/mol, XLogP of 7.68, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]-5-[(4-methoxyphenyl)methoxy]-3-methyl-2-methylidenepentan-1-one is sourced from PubChem (CID 52912328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).