(2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol

C30H46O12 — CID 141459975

IUPAC(2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol
SMILESCOc1cc(OC)c(OC)cc1CCC(C)C(Cc1cc(OC)c(OC)cc1OC)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C30H46O12/c1-16(8-9-17-11-23(39-4)25(41-6)13-21(17)37-2)19(27(33)29(35)30(36)28(34)20(32)15-31)10-18-12-24(40-5)26(42-7)14-22(18)38-3/h11-14,16,19-20,27-36H,8-10,15H2,1-7H3/t16?,19?,20-,27?,28+,29+,30-/m0/s1
InChIKeyJBBMEVIDZZLGLY-SLUMMNQVSA-N
MW598.69 g/mol
LogP0.96
Rot. Bonds18

About (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol (PubChem CID 141459975) has the molecular formula C30H46O12 and a molecular weight of 598.69 g/mol. Its IUPAC name is (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol
PubChem CID141459975
Molecular FormulaC30H46O12
Molecular Weight598.69 g/mol
Exact Mass598.30
IUPAC Name(2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol
SMILESCOc1cc(OC)c(OC)cc1CCC(C)C(Cc1cc(OC)c(OC)cc1OC)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C30H46O12/c1-16(8-9-17-11-23(39-4)25(41-6)13-21(17)37-2)19(27(33)29(35)30(36)28(34)20(32)15-31)10-18-12-24(40-5)26(42-7)14-22(18)38-3/h11-14,16,19-20,27-36H,8-10,15H2,1-7H3/t16?,19?,20-,27?,28+,29+,30-/m0/s1
InChIKeyJBBMEVIDZZLGLY-SLUMMNQVSA-N
XLogP0.96
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3R,4R,5R)-8-methyl-10-(2,3,6-trifluorophenyl)-7-[(2,3,6-trifluorophenyl)methyl]decane-1,2,3,4,5,6-hexol
CID 141460162
4-(5-chloro-2,4-dimethoxyphenyl)butane-1,2-diol
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1-amino-3-(2,4,5-trimethoxyphenyl)propan-2-ol
CID 112518377
2-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 115644564
(2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
CID 141459963
5-(2-hydroxypropyl)-2,4-dimethoxyphenol
CID 117303005
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]propan-2-ol
CID 117328887
1-(2-chloroethyl)-2,4,5-trimethoxybenzene
CID 64867522
5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol
CID 83937566
(2S)-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-ol
CID 51434639
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
CID 103859360

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol (CID 141459975) is (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol is COc1cc(OC)c(OC)cc1CCC(C)C(Cc1cc(OC)c(OC)cc1OC)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol?
The InChIKey is JBBMEVIDZZLGLY-SLUMMNQVSA-N. The full InChI is InChI=1S/C30H46O12/c1-16(8-9-17-11-23(39-4)25(41-6)13-21(17)37-2)19(27(33)29(35)30(36)28(34)20(32)15-31)10-18-12-24(40-5)26(42-7)14-22(18)38-3/h11-14,16,19-20,27-36H,8-10,15H2,1-7H3/t16?,19?,20-,27?,28+,29+,30-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol has a molecular weight of 598.69 g/mol, XLogP of 0.96, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-8-methyl-10-(2,4,5-trimethoxyphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]decane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).