(4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol

C10H18O3 — CID 130905899

IUPAC(4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol
SMILESC[C@H]1CC(O)C=C(CO)[C@]1(C)CO
InChIInChI=1S/C10H18O3/c1-7-3-9(13)4-8(5-11)10(7,2)6-12/h4,7,9,11-13H,3,5-6H2,1-2H3/t7-,9?,10+/m0/s1
InChIKeyVBMXMAYVOWDAFN-AMASYANCSA-N
MW186.25 g/mol
LogP0.30
Rot. Bonds2

About (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol

(4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol (PubChem CID 130905899) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol
PubChem CID130905899
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol
SMILESC[C@H]1CC(O)C=C(CO)[C@]1(C)CO
InChIInChI=1S/C10H18O3/c1-7-3-9(13)4-8(5-11)10(7,2)6-12/h4,7,9,11-13H,3,5-6H2,1-2H3/t7-,9?,10+/m0/s1
InChIKeyVBMXMAYVOWDAFN-AMASYANCSA-N
XLogP0.30
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.30
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

4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
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(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 176717147
(1S,3S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70586351
(4,6,6-trimethylcyclohexen-1-yl)methanol
CID 21263747
4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
CID 14829019
(1S,5S)-2-(hydroxymethyl)-5-methyl-1-propan-2-ylcyclopent-2-en-1-ol
CID 10702297
(4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 154790821
2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
(1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol
CID 131133850
[(1S,2R,4S)-1,2,4-trimethylcyclohexyl]methanol
CID 7061819
5,12-dihydroxy-2,3,11,11-tetramethyl-10-oxatricyclo[7.2.1.02,7]dodec-6-en-8-one
CID 574642
1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
CID 72801104

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol?
The IUPAC name of (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol (CID 130905899) is (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol is C[C@H]1CC(O)C=C(CO)[C@]1(C)CO.
What is the InChIKey of (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol?
The InChIKey is VBMXMAYVOWDAFN-AMASYANCSA-N. The full InChI is InChI=1S/C10H18O3/c1-7-3-9(13)4-8(5-11)10(7,2)6-12/h4,7,9,11-13H,3,5-6H2,1-2H3/t7-,9?,10+/m0/s1.
What are the key properties of (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol?
(4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol has a molecular weight of 186.25 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 130905899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).