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

C21H22O7 — CID 163066875

IUPAC(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2[C@H](O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H22O7/c1-24-15-5-3-12(8-17(15)25-2)7-14-10-26-21(23)19(14)20(22)13-4-6-16-18(9-13)28-11-27-16/h3-6,8-9,14,19-20,22H,7,10-11H2,1-2H3/t14-,19-,20+/m0/s1
InChIKeyARVNAKBKMLHRDP-PNHOKKKMSA-N
MW386.40 g/mol
LogP2.50
Rot. Bonds6

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

(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 163066875) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID163066875
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2[C@H](O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H22O7/c1-24-15-5-3-12(8-17(15)25-2)7-14-10-26-21(23)19(14)20(22)13-4-6-16-18(9-13)28-11-27-16/h3-6,8-9,14,19-20,22H,7,10-11H2,1-2H3/t14-,19-,20+/m0/s1
InChIKeyARVNAKBKMLHRDP-PNHOKKKMSA-N
XLogP2.50
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
CID 53320609
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
(3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 11341964
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
CID 14137606
(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)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 15168376
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one
CID 11015353
4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]oxolan-2-one
CID 66549553
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044
(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (CID 163066875) is (3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is COc1ccc(C[C@H]2COC(=O)[C@@H]2[C@H](O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is ARVNAKBKMLHRDP-PNHOKKKMSA-N. The full InChI is InChI=1S/C21H22O7/c1-24-15-5-3-12(8-17(15)25-2)7-14-10-26-21(23)19(14)20(22)13-4-6-16-18(9-13)28-11-27-16/h3-6,8-9,14,19-20,22H,7,10-11H2,1-2H3/t14-,19-,20+/m0/s1.
What are the key properties of (3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 386.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 163066875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).