(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol

C15H26O — CID 56927933

IUPAC(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
SMILESC[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C
InChIInChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1
InChIKeyBLGPPSRDEKNCLT-CDWXYHGHSA-N
MW222.37 g/mol
LogP3.47
Rot. Bonds

About (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol

(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol (PubChem CID 56927933) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol.

Molecular Properties

Compound Name(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
PubChem CID56927933
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
SMILESC[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C
InChIInChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1
InChIKeyBLGPPSRDEKNCLT-CDWXYHGHSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol?
The IUPAC name of (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol (CID 56927933) is (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol.
What is the SMILES notation for (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol?
The canonical SMILES for (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol is C[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C.
What is the InChIKey of (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol?
The InChIKey is BLGPPSRDEKNCLT-CDWXYHGHSA-N. The full InChI is InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1.
What are the key properties of (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol?
(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol has a molecular weight of 222.37 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol is sourced from PubChem (CID 56927933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).