(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol

C21H26O7 — CID 11303844

IUPAC(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
SMILESCOc1ccc(C[C@H](CO)[C@@H](CO)C(O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H26O7/c1-25-17-5-3-13(8-19(17)26-2)7-15(10-22)16(11-23)21(24)14-4-6-18-20(9-14)28-12-27-18/h3-6,8-9,15-16,21-24H,7,10-12H2,1-2H3/t15-,16-,21?/m1/s1
InChIKeyCTPPRCGMOWUEGQ-BLRYKZMTSA-N
MW390.43 g/mol
LogP1.93
Rot. Bonds9

About (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol

(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol (PubChem CID 11303844) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
PubChem CID11303844
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
SMILESCOc1ccc(C[C@H](CO)[C@@H](CO)C(O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H26O7/c1-25-17-5-3-13(8-19(17)26-2)7-15(10-22)16(11-23)21(24)14-4-6-18-20(9-14)28-12-27-18/h3-6,8-9,15-16,21-24H,7,10-12H2,1-2H3/t15-,16-,21?/m1/s1
InChIKeyCTPPRCGMOWUEGQ-BLRYKZMTSA-N
XLogP1.93
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Piperonyl Butoxide
CID 5794
Stiripentol
CID 5311454
(-)-Secoisolariciresinol
CID 65373
Sesamin
CID 72307
(-)-Maackiain
CID 91510
Coniferin
CID 5280372
alpha-Ethenyl-1,3-benzodioxole-5-methanol
CID 21268
Schisandrin C
CID 443027
Piperonyl alcohol
CID 10322
Piperitol
CID 10247670
Asarinin
CID 101612
(2S,3R,4R)-3,4-Bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-2-furanol
CID 117443

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol?
The IUPAC name of (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol (CID 11303844) is (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol.
What is the SMILES notation for (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol?
The canonical SMILES for (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol is COc1ccc(C[C@H](CO)[C@@H](CO)C(O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol?
The InChIKey is CTPPRCGMOWUEGQ-BLRYKZMTSA-N. The full InChI is InChI=1S/C21H26O7/c1-25-17-5-3-13(8-19(17)26-2)7-15(10-22)16(11-23)21(24)14-4-6-18-20(9-14)28-12-27-18/h3-6,8-9,15-16,21-24H,7,10-12H2,1-2H3/t15-,16-,21?/m1/s1.
What are the key properties of (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol?
(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol has a molecular weight of 390.43 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol is sourced from PubChem (CID 11303844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).