(1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

C14H24O2 — CID 10466209

IUPAC(1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
SMILESC[C@H]1C=C[C@H]2CCC[C@H](O)[C@@H]2[C@H]1CCCO
InChIInChI=1S/C14H24O2/c1-10-7-8-11-4-2-6-13(16)14(11)12(10)5-3-9-15/h7-8,10-16H,2-6,9H2,1H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyGISNITLEBKBMBD-NDKCEZKHSA-N
MW224.34 g/mol
LogP2.36
Rot. Bonds3

About (1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

(1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol (PubChem CID 10466209) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
PubChem CID10466209
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
SMILESC[C@H]1C=C[C@H]2CCC[C@H](O)[C@@H]2[C@H]1CCCO
InChIInChI=1S/C14H24O2/c1-10-7-8-11-4-2-6-13(16)14(11)12(10)5-3-9-15/h7-8,10-16H,2-6,9H2,1H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyGISNITLEBKBMBD-NDKCEZKHSA-N
XLogP2.36
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 ≤ 52.36
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,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
The IUPAC name of (1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol (CID 10466209) is (1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol.
What is the SMILES notation for (1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
The canonical SMILES for (1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol is C[C@H]1C=C[C@H]2CCC[C@H](O)[C@@H]2[C@H]1CCCO.
What is the InChIKey of (1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
The InChIKey is GISNITLEBKBMBD-NDKCEZKHSA-N. The full InChI is InChI=1S/C14H24O2/c1-10-7-8-11-4-2-6-13(16)14(11)12(10)5-3-9-15/h7-8,10-16H,2-6,9H2,1H3/t10-,11+,12-,13-,14-/m0/s1.
What are the key properties of (1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
(1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol has a molecular weight of 224.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,7S,8S,8aS)-8-(3-hydroxypropyl)-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol is sourced from PubChem (CID 10466209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).