(1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol

C14H24O2 — CID 15353120

IUPAC(1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol
SMILESCCCC[C@@H]1CC=C2CCC[C@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C14H24O2/c1-2-3-5-11-9-8-10-6-4-7-12(15)13(10)14(11)16/h8,11-16H,2-7,9H2,1H3/t11-,12+,13-,14+/m1/s1
InChIKeyNJZKEBDPDYYFDL-RQJABVFESA-N
MW224.34 g/mol
LogP2.64
Rot. Bonds3

About (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol

(1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol (PubChem CID 15353120) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol.

Molecular Properties

Compound Name(1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol
PubChem CID15353120
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol
SMILESCCCC[C@@H]1CC=C2CCC[C@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C14H24O2/c1-2-3-5-11-9-8-10-6-4-7-12(15)13(10)14(11)16/h8,11-16H,2-7,9H2,1H3/t11-,12+,13-,14+/m1/s1
InChIKeyNJZKEBDPDYYFDL-RQJABVFESA-N
XLogP2.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol?
The IUPAC name of (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol (CID 15353120) is (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol.
What is the SMILES notation for (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol?
The canonical SMILES for (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol is CCCC[C@@H]1CC=C2CCC[C@H](O)[C@@H]2[C@H]1O.
What is the InChIKey of (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol?
The InChIKey is NJZKEBDPDYYFDL-RQJABVFESA-N. The full InChI is InChI=1S/C14H24O2/c1-2-3-5-11-9-8-10-6-4-7-12(15)13(10)14(11)16/h8,11-16H,2-7,9H2,1H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol?
(1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol has a molecular weight of 224.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol is sourced from PubChem (CID 15353120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).