methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate

C32H38O9Si — CID 72793266

IUPACmethyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](O)[C@H](O)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C32H38O9Si/c1-32(2,3)42(20-12-8-6-9-13-20,21-14-10-7-11-15-21)41-30-27(34)24(25(31(36)38-5)26(33)28(30)35)19-16-22(37-4)29-23(17-19)39-18-40-29/h6-17,24-28,30,33-35H,18H2,1-5H3/t24-,25-,26+,27+,28+,30+/m1/s1
InChIKeyVYYVTIPZDOCPLH-NVVUKXAMSA-N
MW594.73 g/mol
LogP2.34
Rot. Bonds7

About methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate

methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate (PubChem CID 72793266) has the molecular formula C32H38O9Si and a molecular weight of 594.73 g/mol. Its IUPAC name is methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
PubChem CID72793266
Molecular FormulaC32H38O9Si
Molecular Weight594.73 g/mol
Exact Mass594.23
IUPAC Namemethyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](O)[C@H](O)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C32H38O9Si/c1-32(2,3)42(20-12-8-6-9-13-20,21-14-10-7-11-15-21)41-30-27(34)24(25(31(36)38-5)26(33)28(30)35)19-16-22(37-4)29-23(17-19)39-18-40-29/h6-17,24-28,30,33-35H,18H2,1-5H3/t24-,25-,26+,27+,28+,30+/m1/s1
InChIKeyVYYVTIPZDOCPLH-NVVUKXAMSA-N
XLogP2.34
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.73
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

(3S,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-phenyloxolan-2-ol
CID 102433801
tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate
CID 71469342
(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
CID 11844270
(1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol
CID 25017154
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
(14R)-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95123035
tert-butyl N-[(1R,2S,3S,6R)-2,3-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-oxocyclohexyl]carbamate
CID 71469341
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393
ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 142645712
N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
CID 50951645
(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70081721

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate (CID 72793266) is methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate is COC(=O)[C@H]1[C@H](O)[C@H](O)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate?
The InChIKey is VYYVTIPZDOCPLH-NVVUKXAMSA-N. The full InChI is InChI=1S/C32H38O9Si/c1-32(2,3)42(20-12-8-6-9-13-20,21-14-10-7-11-15-21)41-30-27(34)24(25(31(36)38-5)26(33)28(30)35)19-16-22(37-4)29-23(17-19)39-18-40-29/h6-17,24-28,30,33-35H,18H2,1-5H3/t24-,25-,26+,27+,28+,30+/m1/s1.
What are the key properties of methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate?
methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate has a molecular weight of 594.73 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 72793266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).