Isotrichodiol

C15H24O3 — CID 122706539

IUPAC(4R)-4-[(1R)-2-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-6-ol
SMILESCC1=CC([C@@](CC1)(C)[C@]2(CC(CC23CO3)O)C)O
InChIInChI=1S/C15H24O3/c1-10-4-5-13(2,12(17)6-10)14(3)7-11(16)8-15(14)9-18-15/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11?,12?,13-,14+,15?/m0/s1
InChIKeyHSNDHTWRPMEHJK-XGBAVSCCSA-N
MW252.35 g/mol
LogP1.20
Rot. Bonds1

About Isotrichodiol

Isotrichodiol (PubChem CID 122706539) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4R)-4-[(1R)-2-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-6-ol.

Molecular Properties

Compound NameIsotrichodiol
PubChem CID122706539
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4R)-4-[(1R)-2-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-6-ol
SMILESCC1=CC([C@@](CC1)(C)[C@]2(CC(CC23CO3)O)C)O
InChIInChI=1S/C15H24O3/c1-10-4-5-13(2,12(17)6-10)14(3)7-11(16)8-15(14)9-18-15/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11?,12?,13-,14+,15?/m0/s1
InChIKeyHSNDHTWRPMEHJK-XGBAVSCCSA-N
XLogP1.20
TPSA53.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity405

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
CID 164622602
(4R)-4-[(1R)-2-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol
CID 102515206
12,13-Epoxy-9,10-trichoene-2-ol
CID 122706113
(1S,4R,6R,9E,12R,14R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
CID 164622855
Isotrichotriol
CID 76322783
(3S,4R,7R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol
CID 21587787
8-Acoren-3,11-diol
CID 156581681
Trichotriol
CID 21587788
1-Oxaspiro(2.4)heptan-4-ol, 7-(4-hydroxy-1,4-dimethyl-2-cyclohexen-1-yl)-7-methyl-, (3S-(3alpha,4beta,7beta(1R*,4S*)))-
CID 56842929
S3Hhx6K4XH
CID 101690668
Stereumin F
CID 102052502
7-(2-Hydroxy-1,4-dimethyl-3-cyclohexen-1-yl)-7-methyl-1-oxaspiro(2.4)heptane-4,5-diol,(3R-(3alpha,4alpha,5alpha,7alpha(1R*,2S*)))-
CID 134823882

Frequently Asked Questions

What is the IUPAC name of Isotrichodiol?
The IUPAC name of Isotrichodiol (CID 122706539) is (4R)-4-[(1R)-2-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-6-ol.
What is the SMILES notation for Isotrichodiol?
The canonical SMILES for Isotrichodiol is CC1=CC([C@@](CC1)(C)[C@]2(CC(CC23CO3)O)C)O.
What is the InChIKey of Isotrichodiol?
The InChIKey is HSNDHTWRPMEHJK-XGBAVSCCSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-4-5-13(2,12(17)6-10)14(3)7-11(16)8-15(14)9-18-15/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11?,12?,13-,14+,15?/m0/s1.
What are the key properties of Isotrichodiol?
Isotrichodiol has a molecular weight of 252.35 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Isotrichodiol is sourced from PubChem (CID 122706539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).