(3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one

C21H28O4 — CID 18643919

IUPAC(3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
SMILESCc1ccc(O)cc1CCC1CC(=O)CC2(C)C1CC[C@@H]2C(=O)CO
InChIInChI=1S/C21H28O4/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-21(2)18(15)7-8-19(21)20(25)12-22/h3,6,9,15,18-19,22-23H,4-5,7-8,10-12H2,1-2H3/t15?,18?,19-,21?/m1/s1
InChIKeyZDGNHVYPBUDXRZ-KPRBHZNSSA-N
MW344.45 g/mol
LogP3.21
Rot. Bonds5

About (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one

(3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one (PubChem CID 18643919) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
PubChem CID18643919
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
SMILESCc1ccc(O)cc1CCC1CC(=O)CC2(C)C1CC[C@@H]2C(=O)CO
InChIInChI=1S/C21H28O4/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-21(2)18(15)7-8-19(21)20(25)12-22/h3,6,9,15,18-19,22-23H,4-5,7-8,10-12H2,1-2H3/t15?,18?,19-,21?/m1/s1
InChIKeyZDGNHVYPBUDXRZ-KPRBHZNSSA-N
XLogP3.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
The IUPAC name of (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one (CID 18643919) is (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one.
What is the SMILES notation for (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
The canonical SMILES for (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one is Cc1ccc(O)cc1CCC1CC(=O)CC2(C)C1CC[C@@H]2C(=O)CO.
What is the InChIKey of (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
The InChIKey is ZDGNHVYPBUDXRZ-KPRBHZNSSA-N. The full InChI is InChI=1S/C21H28O4/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-21(2)18(15)7-8-19(21)20(25)12-22/h3,6,9,15,18-19,22-23H,4-5,7-8,10-12H2,1-2H3/t15?,18?,19-,21?/m1/s1.
What are the key properties of (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one?
(3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one has a molecular weight of 344.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one is sourced from PubChem (CID 18643919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).