[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate

C26H34O9 — CID 163095842

IUPAC[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate
SMILESCOc1cc(C[C@H](O)[C@H](CC(=O)C[C@H](CCCO)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O
InChIInChI=1S/C26H34O9/c1-16(28)35-26(23(32)11-17-6-8-21(30)24(12-17)33-2)15-20(29)13-18(5-4-10-27)19-7-9-22(31)25(14-19)34-3/h6-9,12,14,18,23,26-27,30-32H,4-5,10-11,13,15H2,1-3H3/t18-,23-,26-/m0/s1
InChIKeyVNVHSLWNVBAYPK-WMDMVVLCSA-N
MW490.55 g/mol
LogP2.86
Rot. Bonds14

About [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate

[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate (PubChem CID 163095842) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate
PubChem CID163095842
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate
SMILESCOc1cc(C[C@H](O)[C@H](CC(=O)C[C@H](CCCO)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O
InChIInChI=1S/C26H34O9/c1-16(28)35-26(23(32)11-17-6-8-21(30)24(12-17)33-2)15-20(29)13-18(5-4-10-27)19-7-9-22(31)25(14-19)34-3/h6-9,12,14,18,23,26-27,30-32H,4-5,10-11,13,15H2,1-3H3/t18-,23-,26-/m0/s1
InChIKeyVNVHSLWNVBAYPK-WMDMVVLCSA-N
XLogP2.86
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate?
The IUPAC name of [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate (CID 163095842) is [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate?
The canonical SMILES for [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate is COc1cc(C[C@H](O)[C@H](CC(=O)C[C@H](CCCO)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O.
What is the InChIKey of [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate?
The InChIKey is VNVHSLWNVBAYPK-WMDMVVLCSA-N. The full InChI is InChI=1S/C26H34O9/c1-16(28)35-26(23(32)11-17-6-8-21(30)24(12-17)33-2)15-20(29)13-18(5-4-10-27)19-7-9-22(31)25(14-19)34-3/h6-9,12,14,18,23,26-27,30-32H,4-5,10-11,13,15H2,1-3H3/t18-,23-,26-/m0/s1.
What are the key properties of [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate?
[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate has a molecular weight of 490.55 g/mol, XLogP of 2.86, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate is sourced from PubChem (CID 163095842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).