(1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol

C12H18O3 — CID 139588204

IUPAC(1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol
SMILESC=C(C)C=CC1=C[C@H](O)[C@](C)(O)C[C@@H]1O
InChIInChI=1S/C12H18O3/c1-8(2)4-5-9-6-11(14)12(3,15)7-10(9)13/h4-6,10-11,13-15H,1,7H2,2-3H3/t10-,11-,12+/m0/s1
InChIKeyVHGODEKVNIYJQC-SDDRHHMPSA-N
MW210.27 g/mol
LogP0.92
Rot. Bonds2

About (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol

(1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol (PubChem CID 139588204) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol
PubChem CID139588204
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol
SMILESC=C(C)C=CC1=C[C@H](O)[C@](C)(O)C[C@@H]1O
InChIInChI=1S/C12H18O3/c1-8(2)4-5-9-6-11(14)12(3,15)7-10(9)13/h4-6,10-11,13-15H,1,7H2,2-3H3/t10-,11-,12+/m0/s1
InChIKeyVHGODEKVNIYJQC-SDDRHHMPSA-N
XLogP0.92
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol
CID 10608259
(1beta,2beta,5beta)-p-Menth-3-ene-1,2,5-triol
CID 85408483
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178
Eutypeterpene J
CID 170988907
14-Hydroxy-4,14-retro-retinol
CID 6438154
(1S,2S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 53261055
(1R,2S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 53261056
(1S,2R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 53261058
(1R,2R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 53261209
(1S,2R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 56666463

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol (CID 139588204) is (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol is C=C(C)C=CC1=C[C@H](O)[C@](C)(O)C[C@@H]1O.
What is the InChIKey of (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol?
The InChIKey is VHGODEKVNIYJQC-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)4-5-9-6-11(14)12(3,15)7-10(9)13/h4-6,10-11,13-15H,1,7H2,2-3H3/t10-,11-,12+/m0/s1.
What are the key properties of (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol?
(1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol has a molecular weight of 210.27 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-methyl-5-(3-methylbuta-1,3-dienyl)cyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 139588204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).