(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol

C13H22O2 — CID 91895386

IUPAC(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol
SMILESC=C1CC[C@@H](C)[C@H]2[C@H]1CC[C@](C)(O)[C@H]2O
InChIInChI=1S/C13H22O2/c1-8-4-5-9(2)11-10(8)6-7-13(3,15)12(11)14/h9-12,14-15H,1,4-7H2,2-3H3/t9-,10+,11+,12+,13+/m1/s1
InChIKeyPSJNXABIYVELKB-MOLYVOAJSA-N
MW210.32 g/mol
LogP2.11
Rot. Bonds

About (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol

(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol (PubChem CID 91895386) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol
PubChem CID91895386
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol
SMILESC=C1CC[C@@H](C)[C@H]2[C@H]1CC[C@](C)(O)[C@H]2O
InChIInChI=1S/C13H22O2/c1-8-4-5-9(2)11-10(8)6-7-13(3,15)12(11)14/h9-12,14-15H,1,4-7H2,2-3H3/t9-,10+,11+,12+,13+/m1/s1
InChIKeyPSJNXABIYVELKB-MOLYVOAJSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol?
The IUPAC name of (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol (CID 91895386) is (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol.
What is the SMILES notation for (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol?
The canonical SMILES for (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol is C=C1CC[C@@H](C)[C@H]2[C@H]1CC[C@](C)(O)[C@H]2O.
What is the InChIKey of (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol?
The InChIKey is PSJNXABIYVELKB-MOLYVOAJSA-N. The full InChI is InChI=1S/C13H22O2/c1-8-4-5-9(2)11-10(8)6-7-13(3,15)12(11)14/h9-12,14-15H,1,4-7H2,2-3H3/t9-,10+,11+,12+,13+/m1/s1.
What are the key properties of (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol?
(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol has a molecular weight of 210.32 g/mol, XLogP of 2.11, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol is sourced from PubChem (CID 91895386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).