[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol

C38H41ClO8 — CID 122451109

IUPAC[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCOC1(c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)OC(CO)(CO)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H41ClO8/c1-26-35(45-22-27-9-5-3-6-10-27)36(46-23-28-11-7-4-8-12-28)38(42-2,47-37(26,24-40)25-41)31-14-15-32(39)30(21-31)19-29-13-16-33-34(20-29)44-18-17-43-33/h3-16,20-21,26,35-36,40-41H,17-19,22-25H2,1-2H3/t26-,35-,36+,38?/m0/s1
InChIKeyVLTUEMBVADIUAK-ILJRSARCSA-N
MW661.19 g/mol
LogP6.06
Rot. Bonds12

About [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol

[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 122451109) has the molecular formula C38H41ClO8 and a molecular weight of 661.19 g/mol. Its IUPAC name is [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
PubChem CID122451109
Molecular FormulaC38H41ClO8
Molecular Weight661.19 g/mol
Exact Mass660.25
IUPAC Name[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCOC1(c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)OC(CO)(CO)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H41ClO8/c1-26-35(45-22-27-9-5-3-6-10-27)36(46-23-28-11-7-4-8-12-28)38(42-2,47-37(26,24-40)25-41)31-14-15-32(39)30(21-31)19-29-13-16-33-34(20-29)44-18-17-43-33/h3-16,20-21,26,35-36,40-41H,17-19,22-25H2,1-2H3/t26-,35-,36+,38?/m0/s1
InChIKeyVLTUEMBVADIUAK-ILJRSARCSA-N
XLogP6.06
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.19
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol with MolForge

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Related Compounds

[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123647819
(2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde
CID 122451115
[(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 118377800
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747204
2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 141432858
[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 77386931
2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 144801648
(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
(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 122439109
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 123211953

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol (CID 122451109) is [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol is COC1(c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)OC(CO)(CO)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is VLTUEMBVADIUAK-ILJRSARCSA-N. The full InChI is InChI=1S/C38H41ClO8/c1-26-35(45-22-27-9-5-3-6-10-27)36(46-23-28-11-7-4-8-12-28)38(42-2,47-37(26,24-40)25-41)31-14-15-32(39)30(21-31)19-29-13-16-33-34(20-29)44-18-17-43-33/h3-16,20-21,26,35-36,40-41H,17-19,22-25H2,1-2H3/t26-,35-,36+,38?/m0/s1.
What are the key properties of [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 661.19 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 122451109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).