[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate

C24H22O10 — CID 9498525

IUPAC[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H]2OC(=O)[C@H]3[C@H]2C(=O)O[C@H]3c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChIInChI=1S/C24H22O10/c1-11(25)31-15-7-5-13(9-17(15)29-3)21-19-20(24(28)33-21)22(34-23(19)27)14-6-8-16(32-12(2)26)18(10-14)30-4/h5-10,19-22H,1-4H3/t19-,20+,21-,22+
InChIKeyTZUOQQNNRRRFIM-COPRSSIGSA-N
MW470.43 g/mol
LogP2.68
Rot. Bonds6

About [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate

[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate (PubChem CID 9498525) has the molecular formula C24H22O10 and a molecular weight of 470.43 g/mol. Its IUPAC name is [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
PubChem CID9498525
Molecular FormulaC24H22O10
Molecular Weight470.43 g/mol
Exact Mass470.12
IUPAC Name[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H]2OC(=O)[C@H]3[C@H]2C(=O)O[C@H]3c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChIInChI=1S/C24H22O10/c1-11(25)31-15-7-5-13(9-17(15)29-3)21-19-20(24(28)33-21)22(34-23(19)27)14-6-8-16(32-12(2)26)18(10-14)30-4/h5-10,19-22H,1-4H3/t19-,20+,21-,22+
InChIKeyTZUOQQNNRRRFIM-COPRSSIGSA-N
XLogP2.68
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate with MolForge

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Related Compounds

[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
[4-[(2R)-azetidin-2-yl]-2-methoxyphenyl] acetate
CID 171197397
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate
CID 154372128
[2-methoxy-4-[(4R)-2-oxoimidazolidin-4-yl]phenyl] acetate
CID 171252600
(4R,5R)-4-acetyl-5-(3,4-dimethoxyphenyl)oxolan-2-one
CID 71428897
(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
CID 163092093
3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
CID 14542812
[4-(2-hydroxypropanoyl)-2-methoxyphenyl] acetate
CID 54123308
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 23241221

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate (CID 9498525) is [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate is COc1cc([C@H]2OC(=O)[C@H]3[C@H]2C(=O)O[C@H]3c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O.
What is the InChIKey of [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate?
The InChIKey is TZUOQQNNRRRFIM-COPRSSIGSA-N. The full InChI is InChI=1S/C24H22O10/c1-11(25)31-15-7-5-13(9-17(15)29-3)21-19-20(24(28)33-21)22(34-23(19)27)14-6-8-16(32-12(2)26)18(10-14)30-4/h5-10,19-22H,1-4H3/t19-,20+,21-,22+.
What are the key properties of [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate?
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate has a molecular weight of 470.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 9498525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).