(1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol

C12H22O3 — CID 118501564

IUPAC(1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol
SMILESC=C(C)[C@]1(O)C[C@@H](C)[C@@](C)(O)[C@@H](C)[C@H]1O
InChIInChI=1S/C12H22O3/c1-7(2)12(15)6-8(3)11(5,14)9(4)10(12)13/h8-10,13-15H,1,6H2,2-5H3/t8-,9+,10-,11-,12-/m1/s1
InChIKeyMRUWRFIZDAPQHW-IYKVGLELSA-N
MW214.30 g/mol
LogP1.08
Rot. Bonds1

About (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol

(1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol (PubChem CID 118501564) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol
PubChem CID118501564
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol
SMILESC=C(C)[C@]1(O)C[C@@H](C)[C@@](C)(O)[C@@H](C)[C@H]1O
InChIInChI=1S/C12H22O3/c1-7(2)12(15)6-8(3)11(5,14)9(4)10(12)13/h8-10,13-15H,1,6H2,2-5H3/t8-,9+,10-,11-,12-/m1/s1
InChIKeyMRUWRFIZDAPQHW-IYKVGLELSA-N
XLogP1.08
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol with MolForge

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Related Compounds

1,2,3-trimethylcyclopropan-1-ol
CID 91184731
4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1,2,4a,6-tetrol
CID 162818171
(1R,3aR,4R,7aS)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,3a,5,7,7a-hexahydro-1H-inden-4-ol
CID 10013822
2-methylcyclopropane-1,1-diol
CID 68932442
1,2-dimethyl-4-methylidene-1-prop-1-en-2-ylcyclopentane
CID 20644989
ethene;3-hydroxy-3,4-dimethylpyrrolidin-2-one
CID 144543085
1,2,3-trimethyl-1-prop-1-en-2-ylcyclohexane
CID 91136006
(1R,2S,4R,5S)-2,4,8-trimethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-ol
CID 91228536
(1S,2R,4R,5S)-1,2,4,8-tetramethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-ol
CID 89211252
(2R)-1-fluoro-1,2-dimethylcyclopropane
CID 147738297
8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 162850366
(3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 155543118

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol?
The IUPAC name of (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol (CID 118501564) is (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol?
The canonical SMILES for (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol is C=C(C)[C@]1(O)C[C@@H](C)[C@@](C)(O)[C@@H](C)[C@H]1O.
What is the InChIKey of (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol?
The InChIKey is MRUWRFIZDAPQHW-IYKVGLELSA-N. The full InChI is InChI=1S/C12H22O3/c1-7(2)12(15)6-8(3)11(5,14)9(4)10(12)13/h8-10,13-15H,1,6H2,2-5H3/t8-,9+,10-,11-,12-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol?
(1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol has a molecular weight of 214.30 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol is sourced from PubChem (CID 118501564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).