(1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol

C15H26O2 — CID 162979932

IUPAC(1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)C[C@@H](O)C[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H26O2/c1-10(2)11-5-6-14(3)8-12(16)9-15(4,17)13(14)7-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyBIIOUOJJWZXURZ-ARILJUKYSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

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

(1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol (PubChem CID 162979932) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol
PubChem CID162979932
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)C[C@@H](O)C[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H26O2/c1-10(2)11-5-6-14(3)8-12(16)9-15(4,17)13(14)7-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyBIIOUOJJWZXURZ-ARILJUKYSA-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,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol?
The IUPAC name of (1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol (CID 162979932) is (1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol.
What is the SMILES notation for (1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol?
The canonical SMILES for (1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol is C=C(C)[C@@H]1CC[C@@]2(C)C[C@@H](O)C[C@@](C)(O)[C@@H]2C1.
What is the InChIKey of (1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol?
The InChIKey is BIIOUOJJWZXURZ-ARILJUKYSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)11-5-6-14(3)8-12(16)9-15(4,17)13(14)7-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m1/s1.
What are the key properties of (1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol?
(1R,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-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,3R,4aS,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol is sourced from PubChem (CID 162979932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).