(1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol

C15H24O2 — CID 125114014

IUPAC(1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol
SMILESC[C@@H]1CC[C@@]2(O)[C@@H]1[C@@H]1[C@@H](CC[C@@]23CO3)C1(C)C
InChIInChI=1S/C15H24O2/c1-9-4-7-15(16)11(9)12-10(13(12,2)3)5-6-14(15)8-17-14/h9-12,16H,4-8H2,1-3H3/t9-,10-,11+,12+,14-,15-/m1/s1
InChIKeyYGHCLKRKQXGCRS-ZOMUANAPSA-N
MW236.35 g/mol
LogP2.60
Rot. Bonds

About (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol

(1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol (PubChem CID 125114014) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol.

Molecular Properties

Compound Name(1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol
PubChem CID125114014
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol
SMILESC[C@@H]1CC[C@@]2(O)[C@@H]1[C@@H]1[C@@H](CC[C@@]23CO3)C1(C)C
InChIInChI=1S/C15H24O2/c1-9-4-7-15(16)11(9)12-10(13(12,2)3)5-6-14(15)8-17-14/h9-12,16H,4-8H2,1-3H3/t9-,10-,11+,12+,14-,15-/m1/s1
InChIKeyYGHCLKRKQXGCRS-ZOMUANAPSA-N
XLogP2.60
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol with MolForge

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Related Compounds

(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
CID 15275582
1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
CID 4137034
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
(1aS,4R,4aS,7S,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 162940151
(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
CID 98105517
[(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-yl]-methylazanide
CID 163135876
(1aR,4R,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,3,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-ol
CID 10727672
(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol
CID 162962302
(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol
CID 162978701
(1aS,3aR,7S,7bS)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-7-ol
CID 91749826

Frequently Asked Questions

What is the IUPAC name of (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol?
The IUPAC name of (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol (CID 125114014) is (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol.
What is the SMILES notation for (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol?
The canonical SMILES for (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol is C[C@@H]1CC[C@@]2(O)[C@@H]1[C@@H]1[C@@H](CC[C@@]23CO3)C1(C)C.
What is the InChIKey of (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol?
The InChIKey is YGHCLKRKQXGCRS-ZOMUANAPSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-4-7-15(16)11(9)12-10(13(12,2)3)5-6-14(15)8-17-14/h9-12,16H,4-8H2,1-3H3/t9-,10-,11+,12+,14-,15-/m1/s1.
What are the key properties of (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol?
(1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol has a molecular weight of 236.35 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol is sourced from PubChem (CID 125114014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).