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

C23H26O8 — CID 14541875

IUPAC(3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
SMILESCOc1cc([C@@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C23H26O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,12,15,20H,10-11H2,1-5H3/t12-,15+,20-/m0/s1
InChIKeyBKBNELRCROXDSH-VHPWJVAPSA-N
MW430.45 g/mol
LogP3.39
Rot. Bonds7

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

(3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one (PubChem CID 14541875) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
PubChem CID14541875
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Name(3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
SMILESCOc1cc([C@@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C23H26O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,12,15,20H,10-11H2,1-5H3/t12-,15+,20-/m0/s1
InChIKeyBKBNELRCROXDSH-VHPWJVAPSA-N
XLogP3.39
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-4-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
CID 162922568
(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
4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one
CID 19611747
(3R,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 162900594
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
CID 12697528
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
(2R)-5,6,7-trimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
CID 162961417
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one?
The IUPAC name of (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one (CID 14541875) is (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one?
The canonical SMILES for (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one is COc1cc([C@@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2C)cc(OC)c1OC.
What is the InChIKey of (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one?
The InChIKey is BKBNELRCROXDSH-VHPWJVAPSA-N. The full InChI is InChI=1S/C23H26O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,12,15,20H,10-11H2,1-5H3/t12-,15+,20-/m0/s1.
What are the key properties of (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one?
(3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one has a molecular weight of 430.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one is sourced from PubChem (CID 14541875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).