(2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol

C26H38O6 — CID 172869081

IUPAC(2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol
SMILESCOc1ccc(C[C@H](CC[C@H](C)O)[C@H](Cc2ccc(OC)c(OC)c2)[C@H](C)O)cc1OC
InChIInChI=1S/C26H38O6/c1-17(27)7-10-21(13-19-8-11-23(29-3)25(15-19)31-5)22(18(2)28)14-20-9-12-24(30-4)26(16-20)32-6/h8-9,11-12,15-18,21-22,27-28H,7,10,13-14H2,1-6H3/t17-,18-,21-,22+/m0/s1
InChIKeyBWDZSXYSZYJVSY-YHDSQAASSA-N
MW446.58 g/mol
LogP4.28
Rot. Bonds13

About (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol

(2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol (PubChem CID 172869081) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol.

Molecular Properties

Compound Name(2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol
PubChem CID172869081
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol
SMILESCOc1ccc(C[C@H](CC[C@H](C)O)[C@H](Cc2ccc(OC)c(OC)c2)[C@H](C)O)cc1OC
InChIInChI=1S/C26H38O6/c1-17(27)7-10-21(13-19-8-11-23(29-3)25(15-19)31-5)22(18(2)28)14-20-9-12-24(30-4)26(16-20)32-6/h8-9,11-12,15-18,21-22,27-28H,7,10,13-14H2,1-6H3/t17-,18-,21-,22+/m0/s1
InChIKeyBWDZSXYSZYJVSY-YHDSQAASSA-N
XLogP4.28
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol with MolForge

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]pentan-2-ol
CID 79422765
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol
CID 63834551
(2R)-4-(4-ethoxy-3-methoxyphenyl)butan-2-ol
CID 94920372
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol?
The IUPAC name of (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol (CID 172869081) is (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol.
What is the SMILES notation for (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol?
The canonical SMILES for (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol is COc1ccc(C[C@H](CC[C@H](C)O)[C@H](Cc2ccc(OC)c(OC)c2)[C@H](C)O)cc1OC.
What is the InChIKey of (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol?
The InChIKey is BWDZSXYSZYJVSY-YHDSQAASSA-N. The full InChI is InChI=1S/C26H38O6/c1-17(27)7-10-21(13-19-8-11-23(29-3)25(15-19)31-5)22(18(2)28)14-20-9-12-24(30-4)26(16-20)32-6/h8-9,11-12,15-18,21-22,27-28H,7,10,13-14H2,1-6H3/t17-,18-,21-,22+/m0/s1.
What are the key properties of (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol?
(2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol has a molecular weight of 446.58 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol is sourced from PubChem (CID 172869081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).