[4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate

C24H28O6 — CID 99947252

IUPAC[4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate
SMILESCC[C@@H]1c2cc(OC)c(OC(C)=O)cc2[C@@H](c2ccc(OC(C)=O)c(OC)c2)[C@H]1C
InChIInChI=1S/C24H28O6/c1-7-17-13(2)24(16-8-9-20(29-14(3)25)21(10-16)27-5)19-12-23(30-15(4)26)22(28-6)11-18(17)19/h8-13,17,24H,7H2,1-6H3/t13-,17-,24+/m0/s1
InChIKeyBRYNFIBJEKWEEG-AZYOSKNGSA-N
MW412.48 g/mol
LogP4.83
Rot. Bonds6

About [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate

[4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate (PubChem CID 99947252) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate
PubChem CID99947252
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name[4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate
SMILESCC[C@@H]1c2cc(OC)c(OC(C)=O)cc2[C@@H](c2ccc(OC(C)=O)c(OC)c2)[C@H]1C
InChIInChI=1S/C24H28O6/c1-7-17-13(2)24(16-8-9-20(29-14(3)25)21(10-16)27-5)19-12-23(30-15(4)26)22(28-6)11-18(17)19/h8-13,17,24H,7H2,1-6H3/t13-,17-,24+/m0/s1
InChIKeyBRYNFIBJEKWEEG-AZYOSKNGSA-N
XLogP4.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate
CID 163040944
[(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate
CID 24739267
(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102108255
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[4-(1-ethyl-4,4-dimethyl-5-oxoimidazolidin-2-yl)-2-methoxyphenyl] acetate
CID 166237244
[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
[4-[(2R)-azetidin-2-yl]-2-methoxyphenyl] acetate
CID 171197397
[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
(1R,2S,3R)-1-ethyl-3-(4-hydroxyphenyl)-4,6-dimethoxy-2-methyl-2,3-dihydro-1H-inden-5-ol
CID 15934997
[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate
CID 122234873
3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
CID 14542812
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate (CID 99947252) is [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate is CC[C@@H]1c2cc(OC)c(OC(C)=O)cc2[C@@H](c2ccc(OC(C)=O)c(OC)c2)[C@H]1C.
What is the InChIKey of [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate?
The InChIKey is BRYNFIBJEKWEEG-AZYOSKNGSA-N. The full InChI is InChI=1S/C24H28O6/c1-7-17-13(2)24(16-8-9-20(29-14(3)25)21(10-16)27-5)19-12-23(30-15(4)26)22(28-6)11-18(17)19/h8-13,17,24H,7H2,1-6H3/t13-,17-,24+/m0/s1.
What are the key properties of [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate?
[4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate has a molecular weight of 412.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 99947252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).