(1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol

C15H18O — CID 100931282

IUPAC(1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
SMILESC[C@@]1(O)CC[C@H]2CC(c3ccccc3)=C[C@H]21
InChIInChI=1S/C15H18O/c1-15(16)8-7-12-9-13(10-14(12)15)11-5-3-2-4-6-11/h2-6,10,12,14,16H,7-9H2,1H3/t12-,14+,15+/m0/s1
InChIKeyQMBZOPPCNSUKNI-NWANDNLSSA-N
MW214.31 g/mol
LogP3.25
Rot. Bonds1

About (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol

(1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol (PubChem CID 100931282) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
PubChem CID100931282
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
SMILESC[C@@]1(O)CC[C@H]2CC(c3ccccc3)=C[C@H]21
InChIInChI=1S/C15H18O/c1-15(16)8-7-12-9-13(10-14(12)15)11-5-3-2-4-6-11/h2-6,10,12,14,16H,7-9H2,1H3/t12-,14+,15+/m0/s1
InChIKeyQMBZOPPCNSUKNI-NWANDNLSSA-N
XLogP3.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
The IUPAC name of (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol (CID 100931282) is (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol.
What is the SMILES notation for (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
The canonical SMILES for (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol is C[C@@]1(O)CC[C@H]2CC(c3ccccc3)=C[C@H]21.
What is the InChIKey of (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
The InChIKey is QMBZOPPCNSUKNI-NWANDNLSSA-N. The full InChI is InChI=1S/C15H18O/c1-15(16)8-7-12-9-13(10-14(12)15)11-5-3-2-4-6-11/h2-6,10,12,14,16H,7-9H2,1H3/t12-,14+,15+/m0/s1.
What are the key properties of (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
(1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol has a molecular weight of 214.31 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aS)-1-methyl-5-phenyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol is sourced from PubChem (CID 100931282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).