(3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol

C15H28O2 — CID 166082831

IUPAC(3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
SMILESCC1CCC2C(C)(C)CC(C)(O)C(O)C[C@]12C
InChIInChI=1S/C15H28O2/c1-10-6-7-11-13(2,3)9-15(5,17)12(16)8-14(10,11)4/h10-12,16-17H,6-9H2,1-5H3/t10?,11?,12?,14-,15?/m1/s1
InChIKeyWJLNLGUBLQSSBM-WINGCZCQSA-N
MW240.39 g/mol
LogP2.97
Rot. Bonds

About (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol

(3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol (PubChem CID 166082831) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol.

Molecular Properties

Compound Name(3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
PubChem CID166082831
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
SMILESCC1CCC2C(C)(C)CC(C)(O)C(O)C[C@]12C
InChIInChI=1S/C15H28O2/c1-10-6-7-11-13(2,3)9-15(5,17)12(16)8-14(10,11)4/h10-12,16-17H,6-9H2,1-5H3/t10?,11?,12?,14-,15?/m1/s1
InChIKeyWJLNLGUBLQSSBM-WINGCZCQSA-N
XLogP2.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
The IUPAC name of (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol (CID 166082831) is (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol.
What is the SMILES notation for (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
The canonical SMILES for (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol is CC1CCC2C(C)(C)CC(C)(O)C(O)C[C@]12C.
What is the InChIKey of (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
The InChIKey is WJLNLGUBLQSSBM-WINGCZCQSA-N. The full InChI is InChI=1S/C15H28O2/c1-10-6-7-11-13(2,3)9-15(5,17)12(16)8-14(10,11)4/h10-12,16-17H,6-9H2,1-5H3/t10?,11?,12?,14-,15?/m1/s1.
What are the key properties of (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol?
(3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol has a molecular weight of 240.39 g/mol, XLogP of 2.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol is sourced from PubChem (CID 166082831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).