(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one

C21H22O7 — CID 10916044

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
SMILESCOc1ccc(C[C@@]2(O)C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H22O7/c1-24-16-5-4-14(9-18(16)25-2)10-21(23)15(11-26-20(21)22)7-13-3-6-17-19(8-13)28-12-27-17/h3-6,8-9,15,23H,7,10-12H2,1-2H3/t15-,21+/m1/s1
InChIKeyXQAPIFWFLMEZDZ-VFNWGFHPSA-N
MW386.40 g/mol
LogP2.12
Rot. Bonds6

About (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one

(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one (PubChem CID 10916044) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
PubChem CID10916044
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
SMILESCOc1ccc(C[C@@]2(O)C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H22O7/c1-24-16-5-4-14(9-18(16)25-2)10-21(23)15(11-26-20(21)22)7-13-3-6-17-19(8-13)28-12-27-17/h3-6,8-9,15,23H,7,10-12H2,1-2H3/t15-,21+/m1/s1
InChIKeyXQAPIFWFLMEZDZ-VFNWGFHPSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 78413096
(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 14159539
[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate
CID 101297597
[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] 2-methylbut-2-enoate
CID 162906932
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one
CID 142844671
[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate
CID 102023275
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 162866315
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 75115391
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
CID 14137606
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 163066875

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one (CID 10916044) is (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one is COc1ccc(C[C@@]2(O)C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one?
The InChIKey is XQAPIFWFLMEZDZ-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H22O7/c1-24-16-5-4-14(9-18(16)25-2)10-21(23)15(11-26-20(21)22)7-13-3-6-17-19(8-13)28-12-27-17/h3-6,8-9,15,23H,7,10-12H2,1-2H3/t15-,21+/m1/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one?
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one has a molecular weight of 386.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one is sourced from PubChem (CID 10916044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).