(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

C24H30O8 — CID 122205764

IUPAC(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
SMILESCOc1cc(C(c2cc(OC)c(OC)c(OC)c2)[C@@H]2COC(=O)[C@@H]2C)cc(OC)c1OC
InChIInChI=1S/C24H30O8/c1-13-16(12-32-24(13)25)21(14-8-17(26-2)22(30-6)18(9-14)27-3)15-10-19(28-4)23(31-7)20(11-15)29-5/h8-11,13,16,21H,12H2,1-7H3/t13-,16-/m1/s1
InChIKeyZJYVHQGPYKVXQL-CZUORRHYSA-N
MW446.50 g/mol
LogP3.68
Rot. Bonds9

About (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one (PubChem CID 122205764) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
PubChem CID122205764
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
SMILESCOc1cc(C(c2cc(OC)c(OC)c(OC)c2)[C@@H]2COC(=O)[C@@H]2C)cc(OC)c1OC
InChIInChI=1S/C24H30O8/c1-13-16(12-32-24(13)25)21(14-8-17(26-2)22(30-6)18(9-14)27-3)15-10-19(28-4)23(31-7)20(11-15)29-5/h8-11,13,16,21H,12H2,1-7H3/t13-,16-/m1/s1
InChIKeyZJYVHQGPYKVXQL-CZUORRHYSA-N
XLogP3.68
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 10917283
4-[(4-hydroxy-3,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 73029055
(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-[(S)-(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
CID 162922568
4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one
CID 19611747
methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate
CID 177490164
(1R)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 171199612
(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 101250001
(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163025689
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
(1S)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine;hydrochloride
CID 171219140
(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 162983447

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one?
The IUPAC name of (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one (CID 122205764) is (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one?
The canonical SMILES for (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one is COc1cc(C(c2cc(OC)c(OC)c(OC)c2)[C@@H]2COC(=O)[C@@H]2C)cc(OC)c1OC.
What is the InChIKey of (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one?
The InChIKey is ZJYVHQGPYKVXQL-CZUORRHYSA-N. The full InChI is InChI=1S/C24H30O8/c1-13-16(12-32-24(13)25)21(14-8-17(26-2)22(30-6)18(9-14)27-3)15-10-19(28-4)23(31-7)20(11-15)29-5/h8-11,13,16,21H,12H2,1-7H3/t13-,16-/m1/s1.
What are the key properties of (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one?
(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one has a molecular weight of 446.50 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one is sourced from PubChem (CID 122205764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).