(1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol

C15H26O2 — CID 636618

IUPAC(1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)C[C@@]12O
InChIInChI=1S/C15H26O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15-/m1/s1
InChIKeyCKGNGZNSTIOFOY-APIJFGDWSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol

(1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol (PubChem CID 636618) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol.

Molecular Properties

Compound Name(1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol
PubChem CID636618
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)C[C@@]12O
InChIInChI=1S/C15H26O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15-/m1/s1
InChIKeyCKGNGZNSTIOFOY-APIJFGDWSA-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'}

Analyze (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol?
The IUPAC name of (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol (CID 636618) is (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol.
What is the SMILES notation for (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol?
The canonical SMILES for (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol is C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)C[C@@]12O.
What is the InChIKey of (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol?
The InChIKey is CKGNGZNSTIOFOY-APIJFGDWSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol?
(1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol 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 (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol is sourced from PubChem (CID 636618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).