methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate

C30H32O7S — CID 73019776

IUPACmethyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)C1(O)SCC2OC1C(OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C30H32O7S/c1-33-29(31)30(32)28-27(36-19-23-15-9-4-10-16-23)26(35-18-22-13-7-3-8-14-22)25(24(37-28)20-38-30)34-17-21-11-5-2-6-12-21/h2-16,24-28,32H,17-20H2,1H3
InChIKeyGHHCYJLJLNMYSI-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.12
Rot. Bonds10

About methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate

methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 73019776) has the molecular formula C30H32O7S and a molecular weight of 536.65 g/mol. Its IUPAC name is methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate
PubChem CID73019776
Molecular FormulaC30H32O7S
Molecular Weight536.65 g/mol
Exact Mass536.19
IUPAC Namemethyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)C1(O)SCC2OC1C(OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C30H32O7S/c1-33-29(31)30(32)28-27(36-19-23-15-9-4-10-16-23)26(35-18-22-13-7-3-8-14-22)25(24(37-28)20-38-30)34-17-21-11-5-2-6-12-21/h2-16,24-28,32H,17-20H2,1H3
InChIKeyGHHCYJLJLNMYSI-UHFFFAOYSA-N
XLogP4.12
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate with MolForge

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Related Compounds

ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 101138797
ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168
ethyl 2,2-difluoro-2-[(2R,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102434456
ethyl 2,2-difluoro-2-[(4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 134833306
(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 67605355
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
ethyl 2-deoxy-4,5,6,8-tetra-O-benzyl-alpha-D-galacto-3,7-pyranoso-3-octulosonate
CID 10919228
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 11476413
methyl (4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 16079376
ethyl 2-[(2R,3R,4R)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-1,3-dithiane-2-carboxylate
CID 21583209
[(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91418907

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate (CID 73019776) is methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate is COC(=O)C1(O)SCC2OC1C(OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1.
What is the InChIKey of methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is GHHCYJLJLNMYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O7S/c1-33-29(31)30(32)28-27(36-19-23-15-9-4-10-16-23)26(35-18-22-13-7-3-8-14-22)25(24(37-28)20-38-30)34-17-21-11-5-2-6-12-21/h2-16,24-28,32H,17-20H2,1H3.
What are the key properties of methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate?
methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 73019776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).