(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol

C15H24O2 — CID 162978701

IUPAC(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol
SMILESCC1(C)[C@@H]2[C@H]1CC[C@@](C)(O)C1=CC[C@](C)(O)[C@H]12
InChIInChI=1S/C15H24O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h6,9,11-12,16-17H,5,7-8H2,1-4H3/t9-,11-,12-,14-,15+/m1/s1
InChIKeyQZKYEOSYHRKCOW-SYZWTGEBSA-N
MW236.35 g/mol
LogP2.50
Rot. Bonds

About (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol

(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol (PubChem CID 162978701) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol.

Molecular Properties

Compound Name(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol
PubChem CID162978701
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol
SMILESCC1(C)[C@@H]2[C@H]1CC[C@@](C)(O)C1=CC[C@](C)(O)[C@H]12
InChIInChI=1S/C15H24O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h6,9,11-12,16-17H,5,7-8H2,1-4H3/t9-,11-,12-,14-,15+/m1/s1
InChIKeyQZKYEOSYHRKCOW-SYZWTGEBSA-N
XLogP2.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol with MolForge

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Related Compounds

(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
1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol
CID 14038848
(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,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,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 7099871
(1aS,3aR,7S,7bS)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-7-ol
CID 91749826
(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
(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
(2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid
CID 169491975
(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione
CID 15385781
(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

Frequently Asked Questions

What is the IUPAC name of (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol?
The IUPAC name of (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol (CID 162978701) is (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol.
What is the SMILES notation for (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol?
The canonical SMILES for (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol is CC1(C)[C@@H]2[C@H]1CC[C@@](C)(O)C1=CC[C@](C)(O)[C@H]12.
What is the InChIKey of (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol?
The InChIKey is QZKYEOSYHRKCOW-SYZWTGEBSA-N. The full InChI is InChI=1S/C15H24O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h6,9,11-12,16-17H,5,7-8H2,1-4H3/t9-,11-,12-,14-,15+/m1/s1.
What are the key properties of (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol?
(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol has a molecular weight of 236.35 g/mol, XLogP of 2.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol is sourced from PubChem (CID 162978701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).