1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol

C15H24O3 — CID 163079153

IUPAC1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol
SMILESC=C1CCC2C(C3C1C(O)C(O)C3(C)O)C2(C)C
InChIInChI=1S/C15H24O3/c1-7-5-6-8-10(14(8,2)3)11-9(7)12(16)13(17)15(11,4)18/h8-13,16-18H,1,5-6H2,2-4H3
InChIKeyHDNOGLBKXFLZDN-UHFFFAOYSA-N
MW252.35 g/mol
LogP1.33
Rot. Bonds

About 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol

1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol (PubChem CID 163079153) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol.

Molecular Properties

Compound Name1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol
PubChem CID163079153
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol
SMILESC=C1CCC2C(C3C1C(O)C(O)C3(C)O)C2(C)C
InChIInChI=1S/C15H24O3/c1-7-5-6-8-10(14(8,2)3)11-9(7)12(16)13(17)15(11,4)18/h8-13,16-18H,1,5-6H2,2-4H3
InChIKeyHDNOGLBKXFLZDN-UHFFFAOYSA-N
XLogP1.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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,4aR,7aS,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 15775267
(1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione
CID 139292016
(1R,2R,6E,10R)-7,11,11-trimethyl-3-methylidenebicyclo[8.1.0]undec-6-en-2-ol
CID 14607006
(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 91746456
(1aR,4aR,7R,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 123134812
4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-10-ol
CID 162863170
(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
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
CID 3860435
(3S,3aR,4S,6R,9bR)-4,6-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10515893
(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

Frequently Asked Questions

What is the IUPAC name of 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol?
The IUPAC name of 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol (CID 163079153) is 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol.
What is the SMILES notation for 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol?
The canonical SMILES for 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol is C=C1CCC2C(C3C1C(O)C(O)C3(C)O)C2(C)C.
What is the InChIKey of 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol?
The InChIKey is HDNOGLBKXFLZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-7-5-6-8-10(14(8,2)3)11-9(7)12(16)13(17)15(11,4)18/h8-13,16-18H,1,5-6H2,2-4H3.
What are the key properties of 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol?
1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol has a molecular weight of 252.35 g/mol, XLogP of 1.33, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol is sourced from PubChem (CID 163079153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).