(2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol

C28H40O12 — CID 141459717

IUPAC(2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
SMILESC=CC(O)(Cc1c(OC)ccc(OC)c1OC)[C@@H](O)[C@@](O)(Cc1c(OC)ccc(OC)c1OC)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C28H40O12/c1-8-27(33,13-16-19(35-2)9-11-21(37-4)23(16)39-6)26(32)28(34,25(31)18(30)15-29)14-17-20(36-3)10-12-22(38-5)24(17)40-7/h8-12,18,25-26,29-34H,1,13-15H2,2-7H3/t18-,25+,26+,27?,28+/m0/s1
InChIKeyGJXHCHHOQBPCRA-QBPPRZAKSA-N
MW568.62 g/mol
LogP0.25
Rot. Bonds16

About (2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol (PubChem CID 141459717) has the molecular formula C28H40O12 and a molecular weight of 568.62 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
PubChem CID141459717
Molecular FormulaC28H40O12
Molecular Weight568.62 g/mol
Exact Mass568.25
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
SMILESC=CC(O)(Cc1c(OC)ccc(OC)c1OC)[C@@H](O)[C@@](O)(Cc1c(OC)ccc(OC)c1OC)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C28H40O12/c1-8-27(33,13-16-19(35-2)9-11-21(37-4)23(16)39-6)26(32)28(34,25(31)18(30)15-29)14-17-20(36-3)10-12-22(38-5)24(17)40-7/h8-12,18,25-26,29-34H,1,13-15H2,2-7H3/t18-,25+,26+,27?,28+/m0/s1
InChIKeyGJXHCHHOQBPCRA-QBPPRZAKSA-N
XLogP0.25
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 50.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol (CID 141459717) is (2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol is C=CC(O)(Cc1c(OC)ccc(OC)c1OC)[C@@H](O)[C@@](O)(Cc1c(OC)ccc(OC)c1OC)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The InChIKey is GJXHCHHOQBPCRA-QBPPRZAKSA-N. The full InChI is InChI=1S/C28H40O12/c1-8-27(33,13-16-19(35-2)9-11-21(37-4)23(16)39-6)26(32)28(34,25(31)18(30)15-29)14-17-20(36-3)10-12-22(38-5)24(17)40-7/h8-12,18,25-26,29-34H,1,13-15H2,2-7H3/t18-,25+,26+,27?,28+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol has a molecular weight of 568.62 g/mol, XLogP of 0.25, 16 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[(2,3,6-trimethoxyphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).