(1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one

C15H20O2 — CID 139590781

IUPAC(1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one
SMILESC[C@H]1CC=CC2=C(O)C(=O)[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C15H20O2/c1-8-6-5-7-9-11(16)12(17)10-13(14(10,2)3)15(8,9)4/h5,7-8,10,13,16H,6H2,1-4H3/t8-,10-,13+,15+/m0/s1
InChIKeyVRXRXQBGHXYMBN-KAKFMGRLSA-N
MW232.32 g/mol
LogP3.26
Rot. Bonds

About (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one

(1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one (PubChem CID 139590781) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one.

Molecular Properties

Compound Name(1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one
PubChem CID139590781
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one
SMILESC[C@H]1CC=CC2=C(O)C(=O)[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C15H20O2/c1-8-6-5-7-9-11(16)12(17)10-13(14(10,2)3)15(8,9)4/h5,7-8,10,13,16H,6H2,1-4H3/t8-,10-,13+,15+/m0/s1
InChIKeyVRXRXQBGHXYMBN-KAKFMGRLSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one?
The IUPAC name of (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one (CID 139590781) is (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one.
What is the SMILES notation for (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one?
The canonical SMILES for (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one is C[C@H]1CC=CC2=C(O)C(=O)[C@H]3[C@H](C3(C)C)[C@@]21C.
What is the InChIKey of (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one?
The InChIKey is VRXRXQBGHXYMBN-KAKFMGRLSA-N. The full InChI is InChI=1S/C15H20O2/c1-8-6-5-7-9-11(16)12(17)10-13(14(10,2)3)15(8,9)4/h5,7-8,10,13,16H,6H2,1-4H3/t8-,10-,13+,15+/m0/s1.
What are the key properties of (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one?
(1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one is sourced from PubChem (CID 139590781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).