1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol

C15H26O2 — CID 4137034

IUPAC1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
SMILESCC1CCC2(O)C1C1C(CCC2(C)O)C1(C)C
InChIInChI=1S/C15H26O2/c1-9-5-8-15(17)11(9)12-10(13(12,2)3)6-7-14(15,4)16/h9-12,16-17H,5-8H2,1-4H3
InChIKeyTVMQJPMJYHPGHR-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.58
Rot. Bonds

About 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol

1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol (PubChem CID 4137034) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol.

Molecular Properties

Compound Name1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
PubChem CID4137034
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
SMILESCC1CCC2(O)C1C1C(CCC2(C)O)C1(C)C
InChIInChI=1S/C15H26O2/c1-9-5-8-15(17)11(9)12-10(13(12,2)3)6-7-14(15,4)16/h9-12,16-17H,5-8H2,1-4H3
InChIKeyTVMQJPMJYHPGHR-UHFFFAOYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol?
The IUPAC name of 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol (CID 4137034) is 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol.
What is the SMILES notation for 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol?
The canonical SMILES for 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol is CC1CCC2(O)C1C1C(CCC2(C)O)C1(C)C.
What is the InChIKey of 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol?
The InChIKey is TVMQJPMJYHPGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-9-5-8-15(17)11(9)12-10(13(12,2)3)6-7-14(15,4)16/h9-12,16-17H,5-8H2,1-4H3.
What are the key properties of 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol?
1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol has a molecular weight of 238.37 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol is sourced from PubChem (CID 4137034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).