(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione

C20H18O9 — CID 7584095

IUPAC(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
SMILESCOc1cc([C@@H](c2cc3c(cc2O)OCO3)[C@@H]2C(=O)COC2=O)cc(OC)c1O
InChIInChI=1S/C20H18O9/c1-25-15-3-9(4-16(26-2)19(15)23)17(18-12(22)7-27-20(18)24)10-5-13-14(6-11(10)21)29-8-28-13/h3-6,17-18,21,23H,7-8H2,1-2H3/t17-,18-/m0/s1
InChIKeyRMAFJZMXRHMDQK-ROUUACIJSA-N
MW402.36 g/mol
LogP1.72
Rot. Bonds5

About (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione

(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione (PubChem CID 7584095) has the molecular formula C20H18O9 and a molecular weight of 402.36 g/mol. Its IUPAC name is (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione.

Molecular Properties

Compound Name(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
PubChem CID7584095
Molecular FormulaC20H18O9
Molecular Weight402.36 g/mol
Exact Mass402.10
IUPAC Name(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
SMILESCOc1cc([C@@H](c2cc3c(cc2O)OCO3)[C@@H]2C(=O)COC2=O)cc(OC)c1O
InChIInChI=1S/C20H18O9/c1-25-15-3-9(4-16(26-2)19(15)23)17(18-12(22)7-27-20(18)24)10-5-13-14(6-11(10)21)29-8-28-13/h3-6,17-18,21,23H,7-8H2,1-2H3/t17-,18-/m0/s1
InChIKeyRMAFJZMXRHMDQK-ROUUACIJSA-N
XLogP1.72
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate
CID 7569479
[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(3-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate
CID 7569486
methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
CID 102565145
6-[1-(2,3,4-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151966
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
CID 3783112
6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 162399642
6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 7033143
6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151970
4-[(4-hydroxy-3,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 73029055
6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 6992772
(3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
CID 162922568

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione?
The IUPAC name of (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione (CID 7584095) is (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione.
What is the SMILES notation for (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione?
The canonical SMILES for (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione is COc1cc([C@@H](c2cc3c(cc2O)OCO3)[C@@H]2C(=O)COC2=O)cc(OC)c1O.
What is the InChIKey of (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione?
The InChIKey is RMAFJZMXRHMDQK-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18O9/c1-25-15-3-9(4-16(26-2)19(15)23)17(18-12(22)7-27-20(18)24)10-5-13-14(6-11(10)21)29-8-28-13/h3-6,17-18,21,23H,7-8H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione?
(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione has a molecular weight of 402.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione is sourced from PubChem (CID 7584095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).