(2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol

C29H34O9 — CID 101139003

IUPAC(2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol
SMILESCOc1ccc(O[C@@H](c2ccc(OC)c(OC)c2)C(CO)[C@H](C)C(O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C29H34O9/c1-17(28(31)18-6-10-24-27(12-18)37-16-36-24)21(15-30)29(19-7-9-22(32-2)25(13-19)34-4)38-20-8-11-23(33-3)26(14-20)35-5/h6-14,17,21,28-31H,15-16H2,1-5H3/t17-,21?,28?,29-/m0/s1
InChIKeyFWTJLUBFYWWWKD-MYZNRTQJSA-N
MW526.58 g/mol
LogP4.55
Rot. Bonds12

About (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol

(2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol (PubChem CID 101139003) has the molecular formula C29H34O9 and a molecular weight of 526.58 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol
PubChem CID101139003
Molecular FormulaC29H34O9
Molecular Weight526.58 g/mol
Exact Mass526.22
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol
SMILESCOc1ccc(O[C@@H](c2ccc(OC)c(OC)c2)C(CO)[C@H](C)C(O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C29H34O9/c1-17(28(31)18-6-10-24-27(12-18)37-16-36-24)21(15-30)29(19-7-9-22(32-2)25(13-19)34-4)38-20-8-11-23(33-3)26(14-20)35-5/h6-14,17,21,28-31H,15-16H2,1-5H3/t17-,21?,28?,29-/m0/s1
InChIKeyFWTJLUBFYWWWKD-MYZNRTQJSA-N
XLogP4.55
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol with MolForge

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Related Compounds

(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
CID 102056207
(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
CID 11303844
(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 11585724
1-(1,3-benzodioxol-5-yl)-2-[4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 11399874
(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4S,5R)-5-[4-[(1R,2S)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 94266112
4-[1-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol
CID 54751785
1,3-benzodioxol-5-yl-(2,5-dimethoxyphenyl)methanol
CID 61099714
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol
CID 71575494
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 162895415
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol (CID 101139003) is (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol is COc1ccc(O[C@@H](c2ccc(OC)c(OC)c2)C(CO)[C@H](C)C(O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol?
The InChIKey is FWTJLUBFYWWWKD-MYZNRTQJSA-N. The full InChI is InChI=1S/C29H34O9/c1-17(28(31)18-6-10-24-27(12-18)37-16-36-24)21(15-30)29(19-7-9-22(32-2)25(13-19)34-4)38-20-8-11-23(33-3)26(14-20)35-5/h6-14,17,21,28-31H,15-16H2,1-5H3/t17-,21?,28?,29-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol?
(2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol has a molecular weight of 526.58 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-yl)-3-[(R)-(3,4-dimethoxyphenoxy)-(3,4-dimethoxyphenyl)methyl]-2-methylbutane-1,4-diol is sourced from PubChem (CID 101139003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).