1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol

C15H26O3 — CID 162838745

IUPAC1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
SMILESC=C(C)C1CCC(C)(O)C2CC(O)C(C)(O)C2C1
InChIInChI=1S/C15H26O3/c1-9(2)10-5-6-14(3,17)11-8-13(16)15(4,18)12(11)7-10/h10-13,16-18H,1,5-8H2,2-4H3
InChIKeyPSHNMGVOBQLADD-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

About 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol

1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol (PubChem CID 162838745) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol.

Molecular Properties

Compound Name1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
PubChem CID162838745
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
SMILESC=C(C)C1CCC(C)(O)C2CC(O)C(C)(O)C2C1
InChIInChI=1S/C15H26O3/c1-9(2)10-5-6-14(3,17)11-8-13(16)15(4,18)12(11)7-10/h10-13,16-18H,1,5-8H2,2-4H3
InChIKeyPSHNMGVOBQLADD-UHFFFAOYSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
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

(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
(1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162824177
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
CID 57391671
cis-(1R,4R)-2-[(2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]tellanyl-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 177393311
(1R,2R,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162831789
7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162886364
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 57409769
(1S,2S,4R)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 15906521
(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
CID 71520154
(1R,2R,4S)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 59881047
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
The IUPAC name of 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol (CID 162838745) is 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol.
What is the SMILES notation for 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
The canonical SMILES for 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol is C=C(C)C1CCC(C)(O)C2CC(O)C(C)(O)C2C1.
What is the InChIKey of 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
The InChIKey is PSHNMGVOBQLADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)10-5-6-14(3,17)11-8-13(16)15(4,18)12(11)7-10/h10-13,16-18H,1,5-8H2,2-4H3.
What are the key properties of 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol is sourced from PubChem (CID 162838745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).