(3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one

C22H24O8 — CID 162922568

IUPAC(3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
SMILESCOc1cc([C@@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2C)cc(O)c1OC
InChIInChI=1S/C22H24O8/c1-11-14(9-28-22(11)24)19(12-5-15(23)20(27-4)16(6-12)25-2)13-7-17(26-3)21-18(8-13)29-10-30-21/h5-8,11,14,19,23H,9-10H2,1-4H3/t11-,14+,19-/m0/s1
InChIKeyYQZUTLXALVVZEW-SZEPBZDZSA-N
MW416.43 g/mol
LogP3.09
Rot. Bonds6

About (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one

(3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one (PubChem CID 162922568) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
PubChem CID162922568
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name(3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
SMILESCOc1cc([C@@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2C)cc(O)c1OC
InChIInChI=1S/C22H24O8/c1-11-14(9-28-22(11)24)19(12-5-15(23)20(27-4)16(6-12)25-2)13-7-17(26-3)21-18(8-13)29-10-30-21/h5-8,11,14,19,23H,9-10H2,1-4H3/t11-,14+,19-/m0/s1
InChIKeyYQZUTLXALVVZEW-SZEPBZDZSA-N
XLogP3.09
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

(3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 14541875
(3S,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 10917283
(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 122205764
4-[(4-hydroxy-3,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 73029055
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one
CID 19611747
2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 71459992
(3R,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 162900594
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 72957977
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one?
The IUPAC name of (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one (CID 162922568) is (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one?
The canonical SMILES for (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one is COc1cc([C@@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2C)cc(O)c1OC.
What is the InChIKey of (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one?
The InChIKey is YQZUTLXALVVZEW-SZEPBZDZSA-N. The full InChI is InChI=1S/C22H24O8/c1-11-14(9-28-22(11)24)19(12-5-15(23)20(27-4)16(6-12)25-2)13-7-17(26-3)21-18(8-13)29-10-30-21/h5-8,11,14,19,23H,9-10H2,1-4H3/t11-,14+,19-/m0/s1.
What are the key properties of (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one?
(3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one has a molecular weight of 416.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one is sourced from PubChem (CID 162922568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).