[2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate

C32H44O3 — CID 57134004

IUPAC[2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate
SMILESCCCCCCC(C)(C)c1ccc(C2CC(O)CC3CCCCC32)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C32H44O3/c1-4-5-6-12-19-32(2,3)25-17-18-28(29-22-26(33)20-24-15-10-11-16-27(24)29)30(21-25)35-31(34)23-13-8-7-9-14-23/h7-9,13-14,17-18,21,24,26-27,29,33H,4-6,10-12,15-16,19-20,22H2,1-3H3
InChIKeyNPQZNHLSOIXIDR-UHFFFAOYSA-N
MW476.70 g/mol
LogP8.20
Rot. Bonds9

About [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate

[2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate (PubChem CID 57134004) has the molecular formula C32H44O3 and a molecular weight of 476.70 g/mol. Its IUPAC name is [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate
PubChem CID57134004
Molecular FormulaC32H44O3
Molecular Weight476.70 g/mol
Exact Mass476.33
IUPAC Name[2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate
SMILESCCCCCCC(C)(C)c1ccc(C2CC(O)CC3CCCCC32)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C32H44O3/c1-4-5-6-12-19-32(2,3)25-17-18-28(29-22-26(33)20-24-15-10-11-16-27(24)29)30(21-25)35-31(34)23-13-8-7-9-14-23/h7-9,13-14,17-18,21,24,26-27,29,33H,4-6,10-12,15-16,19-20,22H2,1-3H3
InChIKeyNPQZNHLSOIXIDR-UHFFFAOYSA-N
XLogP8.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate?
The IUPAC name of [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate (CID 57134004) is [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate.
What is the SMILES notation for [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate?
The canonical SMILES for [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate is CCCCCCC(C)(C)c1ccc(C2CC(O)CC3CCCCC32)c(OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate?
The InChIKey is NPQZNHLSOIXIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O3/c1-4-5-6-12-19-32(2,3)25-17-18-28(29-22-26(33)20-24-15-10-11-16-27(24)29)30(21-25)35-31(34)23-13-8-7-9-14-23/h7-9,13-14,17-18,21,24,26-27,29,33H,4-6,10-12,15-16,19-20,22H2,1-3H3.
What are the key properties of [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate?
[2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate has a molecular weight of 476.70 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate is sourced from PubChem (CID 57134004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).