3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol

C15H26O3 — CID 14681669

IUPAC3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol
SMILESC=C1CC(O)C2C(C)(CCC2(O)C(C)C)CC1O
InChIInChI=1S/C15H26O3/c1-9(2)15(18)6-5-14(4)8-12(17)10(3)7-11(16)13(14)15/h9,11-13,16-18H,3,5-8H2,1-2,4H3
InChIKeyBTXJIKSSLQOYHS-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

About 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol

3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol (PubChem CID 14681669) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol.

Molecular Properties

Compound Name3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol
PubChem CID14681669
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol
SMILESC=C1CC(O)C2C(C)(CCC2(O)C(C)C)CC1O
InChIInChI=1S/C15H26O3/c1-9(2)15(18)6-5-14(4)8-12(17)10(3)7-11(16)13(14)15/h9,11-13,16-18H,3,5-8H2,1-2,4H3
InChIKeyBTXJIKSSLQOYHS-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

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CID 57509397
(1S,3S,3aS,5R,8aS)-3-methyl-8-methylidene-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene-1,8a-diol
CID 145977651
Guaidiol
CID 10633702
Teucladiol
CID 16046185
(1aS,4aR,5R,6R,7S,7aR,7bS)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol
CID 101997924
Epiguaidiol A
CID 71719409
(1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol
CID 14681670
(3R,3aS,4R,8S,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
CID 46849805
(+)-(3S,6R,7R,10S)-tremul-1-ene-6,10,12-triol
CID 46872468
(3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
CID 163017366
Trichocarotin H
CID 148214470
(3aR,4S,5S,8aR)-5-(3-hydroxyprop-1-en-2-yl)-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-4-ol
CID 10633479

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol?
The IUPAC name of 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol (CID 14681669) is 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol.
What is the SMILES notation for 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol?
The canonical SMILES for 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol is C=C1CC(O)C2C(C)(CCC2(O)C(C)C)CC1O.
What is the InChIKey of 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol?
The InChIKey is BTXJIKSSLQOYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)15(18)6-5-14(4)8-12(17)10(3)7-11(16)13(14)15/h9,11-13,16-18H,3,5-8H2,1-2,4H3.
What are the key properties of 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol?
3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-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 3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol is sourced from PubChem (CID 14681669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).