(1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol

C22H28O3 — CID 126511663

IUPAC(1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@@H]2O
InChIInChI=1S/C22H28O3/c1-14-12-16(25-11-10-22(3,4)24)13-15(2)21(14)19-7-5-6-18-17(19)8-9-20(18)23/h5-7,12-13,20,23-24H,8-11H2,1-4H3/t20-/m0/s1
InChIKeyGRPWBGIATFSNGA-FQEVSTJZSA-N
MW340.46 g/mol
LogP4.49
Rot. Bonds5

About (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol

(1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol (PubChem CID 126511663) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol
PubChem CID126511663
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@@H]2O
InChIInChI=1S/C22H28O3/c1-14-12-16(25-11-10-22(3,4)24)13-15(2)21(14)19-7-5-6-18-17(19)8-9-20(18)23/h5-7,12-13,20,23-24H,8-11H2,1-4H3/t20-/m0/s1
InChIKeyGRPWBGIATFSNGA-FQEVSTJZSA-N
XLogP4.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol (CID 126511663) is (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@@H]2O.
What is the InChIKey of (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol?
The InChIKey is GRPWBGIATFSNGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28O3/c1-14-12-16(25-11-10-22(3,4)24)13-15(2)21(14)19-7-5-6-18-17(19)8-9-20(18)23/h5-7,12-13,20,23-24H,8-11H2,1-4H3/t20-/m0/s1.
What are the key properties of (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol?
(1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol has a molecular weight of 340.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 126511663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).