(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid

C50H47ClO8 — CID 141390132

IUPAC(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid
SMILESO=C(O)[C@@]12CC(O)[C@@](c3ccc(Cl)c(Cc4ccc(OCc5ccccc5)cc4)c3)(C1O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C50H47ClO8/c51-42-26-23-40(28-39(42)27-34-21-24-41(25-22-34)56-30-35-13-5-1-6-14-35)50-43(52)29-49(47(50)53,48(54)55)45(58-32-37-17-9-3-10-18-37)44(57-31-36-15-7-2-8-16-36)46(50)59-33-38-19-11-4-12-20-38/h1-26,28,43-47,52-53H,27,29-33H2,(H,54,55)/t43?,44-,45-,46+,47?,49-,50-/m1/s1
InChIKeyHWZNVTJFGDGMLP-XSWXYGSTSA-N
MW811.37 g/mol
LogP8.71
Rot. Bonds16

About (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 141390132) has the molecular formula C50H47ClO8 and a molecular weight of 811.37 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID141390132
Molecular FormulaC50H47ClO8
Molecular Weight811.37 g/mol
Exact Mass810.30
IUPAC Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid
SMILESO=C(O)[C@@]12CC(O)[C@@](c3ccc(Cl)c(Cc4ccc(OCc5ccccc5)cc4)c3)(C1O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C50H47ClO8/c51-42-26-23-40(28-39(42)27-34-21-24-41(25-22-34)56-30-35-13-5-1-6-14-35)50-43(52)29-49(47(50)53,48(54)55)45(58-32-37-17-9-3-10-18-37)44(57-31-36-15-7-2-8-16-36)46(50)59-33-38-19-11-4-12-20-38/h1-26,28,43-47,52-53H,27,29-33H2,(H,54,55)/t43?,44-,45-,46+,47?,49-,50-/m1/s1
InChIKeyHWZNVTJFGDGMLP-XSWXYGSTSA-N
XLogP8.71
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.37
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 141432858
(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 167017897
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane
CID 144812951
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 144812998
4-bromo-1-chloro-2-[(4-phenylmethoxyphenyl)methyl]benzene
CID 66875668
(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 145093462
[(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 144798098
1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
CID 175442938
5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 90932004
[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 121281841
ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate
CID 144812992

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid (CID 141390132) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid is O=C(O)[C@@]12CC(O)[C@@](c3ccc(Cl)c(Cc4ccc(OCc5ccccc5)cc4)c3)(C1O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is HWZNVTJFGDGMLP-XSWXYGSTSA-N. The full InChI is InChI=1S/C50H47ClO8/c51-42-26-23-40(28-39(42)27-34-21-24-41(25-22-34)56-30-35-13-5-1-6-14-35)50-43(52)29-49(47(50)53,48(54)55)45(58-32-37-17-9-3-10-18-37)44(57-31-36-15-7-2-8-16-36)46(50)59-33-38-19-11-4-12-20-38/h1-26,28,43-47,52-53H,27,29-33H2,(H,54,55)/t43?,44-,45-,46+,47?,49-,50-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid?
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 811.37 g/mol, XLogP of 8.71, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-6,8-dihydroxy-2,3,4-tris(phenylmethoxy)bicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 141390132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).