2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane

C17H32O2 — CID 143340528

IUPAC2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane
SMILESCC.CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(C)(O)CO
InChIInChI=1S/C15H26O2.C2H6/c1-10-4-6-12-11(2)5-7-14(13(12)8-10)15(3,17)9-16;1-2/h8,11-14,16-17H,4-7,9H2,1-3H3;1-2H3/t11-,12+,13+,14-,15?;/m1./s1
InChIKeyPBRUWPGMVHDLFA-GNZKGPFTSA-N
MW268.44 g/mol
LogP3.77
Rot. Bonds2

About 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane

2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane (PubChem CID 143340528) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane.

Molecular Properties

Compound Name2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane
PubChem CID143340528
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane
SMILESCC.CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(C)(O)CO
InChIInChI=1S/C15H26O2.C2H6/c1-10-4-6-12-11(2)5-7-14(13(12)8-10)15(3,17)9-16;1-2/h8,11-14,16-17H,4-7,9H2,1-3H3;1-2H3/t11-,12+,13+,14-,15?;/m1./s1
InChIKeyPBRUWPGMVHDLFA-GNZKGPFTSA-N
XLogP3.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.77
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 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane?
The IUPAC name of 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane (CID 143340528) is 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane.
What is the SMILES notation for 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane?
The canonical SMILES for 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane is CC.CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(C)(O)CO.
What is the InChIKey of 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane?
The InChIKey is PBRUWPGMVHDLFA-GNZKGPFTSA-N. The full InChI is InChI=1S/C15H26O2.C2H6/c1-10-4-6-12-11(2)5-7-14(13(12)8-10)15(3,17)9-16;1-2/h8,11-14,16-17H,4-7,9H2,1-3H3;1-2H3/t11-,12+,13+,14-,15?;/m1./s1.
What are the key properties of 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane?
2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane has a molecular weight of 268.44 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane is sourced from PubChem (CID 143340528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).