(2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol

C29H44O12 — CID 141460127

IUPAC(2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol
SMILESCCCC(O)(Cc1c(OC)cc(OC)cc1OC)[C@@H](O)[C@@](O)(Cc1c(OC)cc(OC)cc1OC)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C29H44O12/c1-8-9-28(34,14-19-22(38-4)10-17(36-2)11-23(19)39-5)27(33)29(35,26(32)21(31)16-30)15-20-24(40-6)12-18(37-3)13-25(20)41-7/h10-13,21,26-27,30-35H,8-9,14-16H2,1-7H3/t21-,26+,27+,28?,29+/m0/s1
InChIKeyQVZHYZHDLYQORT-LPZRXZDJSA-N
MW584.66 g/mol
LogP0.86
Rot. Bonds17

About (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol (PubChem CID 141460127) has the molecular formula C29H44O12 and a molecular weight of 584.66 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol
PubChem CID141460127
Molecular FormulaC29H44O12
Molecular Weight584.66 g/mol
Exact Mass584.28
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol
SMILESCCCC(O)(Cc1c(OC)cc(OC)cc1OC)[C@@H](O)[C@@](O)(Cc1c(OC)cc(OC)cc1OC)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C29H44O12/c1-8-9-28(34,14-19-22(38-4)10-17(36-2)11-23(19)39-5)27(33)29(35,26(32)21(31)16-30)15-20-24(40-6)12-18(37-3)13-25(20)41-7/h10-13,21,26-27,30-35H,8-9,14-16H2,1-7H3/t21-,26+,27+,28?,29+/m0/s1
InChIKeyQVZHYZHDLYQORT-LPZRXZDJSA-N
XLogP0.86
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol (CID 141460127) is (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol is CCCC(O)(Cc1c(OC)cc(OC)cc1OC)[C@@H](O)[C@@](O)(Cc1c(OC)cc(OC)cc1OC)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
The InChIKey is QVZHYZHDLYQORT-LPZRXZDJSA-N. The full InChI is InChI=1S/C29H44O12/c1-8-9-28(34,14-19-22(38-4)10-17(36-2)11-23(19)39-5)27(33)29(35,26(32)21(31)16-30)15-20-24(40-6)12-18(37-3)13-25(20)41-7/h10-13,21,26-27,30-35H,8-9,14-16H2,1-7H3/t21-,26+,27+,28?,29+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol has a molecular weight of 584.66 g/mol, XLogP of 0.86, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4,6-bis[(2,4,6-trimethoxyphenyl)methyl]nonane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141460127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).