(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one

C20H20O6 — CID 53320609

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cccc(C(O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20O6/c1-23-15-4-2-3-13(9-15)19(21)18-14(10-24-20(18)22)7-12-5-6-16-17(8-12)26-11-25-16/h2-6,8-9,14,18-19,21H,7,10-11H2,1H3/t14-,18-,19?/m0/s1
InChIKeyNIAUXNVQWNKKKL-ZWSMLAFMSA-N
MW356.37 g/mol
LogP2.49
Rot. Bonds5

About (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one

(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one (PubChem CID 53320609) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID53320609
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cccc(C(O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20O6/c1-23-15-4-2-3-13(9-15)19(21)18-14(10-24-20(18)22)7-12-5-6-16-17(8-12)26-11-25-16/h2-6,8-9,14,18-19,21H,7,10-11H2,1H3/t14-,18-,19?/m0/s1
InChIKeyNIAUXNVQWNKKKL-ZWSMLAFMSA-N
XLogP2.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 163066875
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(R)-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 163012632
(3R,4R)-3,4-bis[(3-methoxyphenyl)(113C)methyl](213C)oxolan-2-one
CID 11580724
(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one
CID 11015353
(3R,4R)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 15168376
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
CID 10927404
(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 163061306
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-methoxy-2-(3-methoxyphenyl)ethyl]oxamide
CID 90623597
4-[(3-ethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]oxolan-2-one
CID 59801682
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111997709
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one (CID 53320609) is (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one is COc1cccc(C(O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one?
The InChIKey is NIAUXNVQWNKKKL-ZWSMLAFMSA-N. The full InChI is InChI=1S/C20H20O6/c1-23-15-4-2-3-13(9-15)19(21)18-14(10-24-20(18)22)7-12-5-6-16-17(8-12)26-11-25-16/h2-6,8-9,14,18-19,21H,7,10-11H2,1H3/t14-,18-,19?/m0/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one?
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one has a molecular weight of 356.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 53320609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).