(2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol

C15H26O2 — CID 14414242

IUPAC(2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
SMILESC=C1CCC[C@]2(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1
InChIKeyWCAXUHZTOKKFKQ-PWNZVWSESA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol

(2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol (PubChem CID 14414242) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
PubChem CID14414242
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
SMILESC=C1CCC[C@]2(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1
InChIKeyWCAXUHZTOKKFKQ-PWNZVWSESA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.89
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 (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol?
The IUPAC name of (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol (CID 14414242) is (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol.
What is the SMILES notation for (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol?
The canonical SMILES for (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol is C=C1CCC[C@]2(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@@H]12.
What is the InChIKey of (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol?
The InChIKey is WCAXUHZTOKKFKQ-PWNZVWSESA-N. The full InChI is InChI=1S/C15H26O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1.
What are the key properties of (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol?
(2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol is sourced from PubChem (CID 14414242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).