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

C15H24O3 — CID 25179734

IUPAC(1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one
SMILESC[C@H]1CCC[C@]2(O)[C@@H](O)C(=O)[C@H]3[C@H](C3(C)C)[C@]12C
InChIInChI=1S/C15H24O3/c1-8-6-5-7-15(18)12(17)10(16)9-11(13(9,2)3)14(8,15)4/h8-9,11-12,17-18H,5-7H2,1-4H3/t8-,9-,11+,12-,14-,15-/m0/s1
InChIKeyYIZZSHZWGWWBGE-GUGUHVSSSA-N
MW252.35 g/mol
LogP1.76
Rot. Bonds

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

(1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one (PubChem CID 25179734) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one.

Molecular Properties

Compound Name(1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one
PubChem CID25179734
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one
SMILESC[C@H]1CCC[C@]2(O)[C@@H](O)C(=O)[C@H]3[C@H](C3(C)C)[C@]12C
InChIInChI=1S/C15H24O3/c1-8-6-5-7-15(18)12(17)10(16)9-11(13(9,2)3)14(8,15)4/h8-9,11-12,17-18H,5-7H2,1-4H3/t8-,9-,11+,12-,14-,15-/m0/s1
InChIKeyYIZZSHZWGWWBGE-GUGUHVSSSA-N
XLogP1.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one?
The IUPAC name of (1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one (CID 25179734) is (1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one.
What is the SMILES notation for (1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one?
The canonical SMILES for (1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one is C[C@H]1CCC[C@]2(O)[C@@H](O)C(=O)[C@H]3[C@H](C3(C)C)[C@]12C.
What is the InChIKey of (1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one?
The InChIKey is YIZZSHZWGWWBGE-GUGUHVSSSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-6-5-7-15(18)12(17)10(16)9-11(13(9,2)3)14(8,15)4/h8-9,11-12,17-18H,5-7H2,1-4H3/t8-,9-,11+,12-,14-,15-/m0/s1.
What are the key properties of (1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one?
(1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3R,3aR,7S,7aS,7bR)-3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one is sourced from PubChem (CID 25179734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).