(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one

C14H18O6 — CID 163092093

IUPAC(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
SMILESCOc1ccc([C@@H]2OC(=O)[C@H](CO)[C@H]2CO)cc1OC
InChIInChI=1S/C14H18O6/c1-18-11-4-3-8(5-12(11)19-2)13-9(6-15)10(7-16)14(17)20-13/h3-5,9-10,13,15-16H,6-7H2,1-2H3/t9-,10-,13+/m1/s1
InChIKeyRLBJJNRBJCBSKL-BREBYQMCSA-N
MW282.29 g/mol
LogP0.52
Rot. Bonds5

About (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one

(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one (PubChem CID 163092093) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
PubChem CID163092093
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
SMILESCOc1ccc([C@@H]2OC(=O)[C@H](CO)[C@H]2CO)cc1OC
InChIInChI=1S/C14H18O6/c1-18-11-4-3-8(5-12(11)19-2)13-9(6-15)10(7-16)14(17)20-13/h3-5,9-10,13,15-16H,6-7H2,1-2H3/t9-,10-,13+/m1/s1
InChIKeyRLBJJNRBJCBSKL-BREBYQMCSA-N
XLogP0.52
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one
CID 162947857
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 72786314
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
(1R,3R,3aS,4R,6S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3,6-diol
CID 11973047
[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10025797
[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72743737
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate
CID 7347240
4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde
CID 89014648
[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate
CID 138990084

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one (CID 163092093) is (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one is COc1ccc([C@@H]2OC(=O)[C@H](CO)[C@H]2CO)cc1OC.
What is the InChIKey of (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one?
The InChIKey is RLBJJNRBJCBSKL-BREBYQMCSA-N. The full InChI is InChI=1S/C14H18O6/c1-18-11-4-3-8(5-12(11)19-2)13-9(6-15)10(7-16)14(17)20-13/h3-5,9-10,13,15-16H,6-7H2,1-2H3/t9-,10-,13+/m1/s1.
What are the key properties of (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one?
(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one has a molecular weight of 282.29 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 163092093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).