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

C15H26O3 — CID 85340825

IUPAC3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol
SMILESCC1C(O)CC2C3(C)CC3C(O)C(C)(C)CC12O
InChIInChI=1S/C15H26O3/c1-8-10(16)5-11-14(4)6-9(14)12(17)13(2,3)7-15(8,11)18/h8-12,16-18H,5-7H2,1-4H3
InChIKeyIFIHWZZZFAACPJ-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.55
Rot. Bonds

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

3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol (PubChem CID 85340825) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol.

Molecular Properties

Compound Name3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol
PubChem CID85340825
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol
SMILESCC1C(O)CC2C3(C)CC3C(O)C(C)(C)CC12O
InChIInChI=1S/C15H26O3/c1-8-10(16)5-11-14(4)6-9(14)12(17)13(2,3)7-15(8,11)18/h8-12,16-18H,5-7H2,1-4H3
InChIKeyIFIHWZZZFAACPJ-UHFFFAOYSA-N
XLogP1.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol?
The IUPAC name of 3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol (CID 85340825) is 3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol.
What is the SMILES notation for 3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol?
The canonical SMILES for 3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol is CC1C(O)CC2C3(C)CC3C(O)C(C)(C)CC12O.
What is the InChIKey of 3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol?
The InChIKey is IFIHWZZZFAACPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-8-10(16)5-11-14(4)6-9(14)12(17)13(2,3)7-15(8,11)18/h8-12,16-18H,5-7H2,1-4H3.
What are the key properties of 3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol?
3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol has a molecular weight of 254.37 g/mol, XLogP of 1.55, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,7b-tetramethyl-1,1a,2,4,5,6,7,7a-octahydrocyclopropa[h]azulene-2,4a,6-triol is sourced from PubChem (CID 85340825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).