[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate

C22H40O3 — CID 56776325

IUPAC[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C22H40O3/c1-16(11-15-25-17(2)23)8-9-19-21(5)13-7-12-20(3,4)18(21)10-14-22(19,6)24/h16,18-19,24H,7-15H2,1-6H3
InChIKeyNZKLGQRMNDHSPV-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.35
Rot. Bonds6

About [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate

[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate (PubChem CID 56776325) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate.

Molecular Properties

Compound Name[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate
PubChem CID56776325
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C22H40O3/c1-16(11-15-25-17(2)23)8-9-19-21(5)13-7-12-20(3,4)18(21)10-14-22(19,6)24/h16,18-19,24H,7-15H2,1-6H3
InChIKeyNZKLGQRMNDHSPV-UHFFFAOYSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate?
The IUPAC name of [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate (CID 56776325) is [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate.
What is the SMILES notation for [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate?
The canonical SMILES for [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate is CC(=O)OCCC(C)CCC1C(C)(O)CCC2C(C)(C)CCCC21C.
What is the InChIKey of [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate?
The InChIKey is NZKLGQRMNDHSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-16(11-15-25-17(2)23)8-9-19-21(5)13-7-12-20(3,4)18(21)10-14-22(19,6)24/h16,18-19,24H,7-15H2,1-6H3.
What are the key properties of [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate?
[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate has a molecular weight of 352.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate is sourced from PubChem (CID 56776325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).