(1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol

C10H18O3 — CID 101472171

IUPAC(1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol
SMILESCC[C@H]1C=C[C@H](CO)[C@H](CO)[C@@H]1O
InChIInChI=1S/C10H18O3/c1-2-7-3-4-8(5-11)9(6-12)10(7)13/h3-4,7-13H,2,5-6H2,1H3/t7-,8+,9-,10+/m0/s1
InChIKeyQPFRRMHWBCHBEK-QCLAVDOMSA-N
MW186.25 g/mol
LogP0.16
Rot. Bonds3

About (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol

(1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol (PubChem CID 101472171) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol
PubChem CID101472171
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol
SMILESCC[C@H]1C=C[C@H](CO)[C@H](CO)[C@@H]1O
InChIInChI=1S/C10H18O3/c1-2-7-3-4-8(5-11)9(6-12)10(7)13/h3-4,7-13H,2,5-6H2,1H3/t7-,8+,9-,10+/m0/s1
InChIKeyQPFRRMHWBCHBEK-QCLAVDOMSA-N
XLogP0.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol with MolForge

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Related Compounds

1-(Cyclohex-2-en-1-yl)ethan-1-ol
CID 86534
Lepidiumsesterterpenol
CID 10643653
2-Cyclohexene-1-methanol, 4-(1-methylethyl)-
CID 564463
2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol
CID 11994130
6-Hydroxy-4-(1-hydroxy-1-methylethyl)-1-cyclohexene-1-ethanol
CID 3035517
trans-4-(1-Methylethyl)-2-cyclohexen-1-ol
CID 149853
1(10)E,5E-germacradiene-3,11-diol
CID 139586803
2-Cyclohexene-1-methanol, 4-(1-methylethenyl)-
CID 9812820
(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol
CID 100616623
1-Cyclohexene-1-ethanol, 4-(1-methylethyl)-, monohydroxy deriv.
CID 133065488
2-Methyl-5-(prop-1-en-2-yl)cyclohex-3-en-1-ol
CID 71353159
(1S,4R)-5-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-2-methylcyclohex-2-ene-1,4-diol
CID 168288347

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol?
The IUPAC name of (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol (CID 101472171) is (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol.
What is the SMILES notation for (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol?
The canonical SMILES for (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol is CC[C@H]1C=C[C@H](CO)[C@H](CO)[C@@H]1O.
What is the InChIKey of (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol?
The InChIKey is QPFRRMHWBCHBEK-QCLAVDOMSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-7-3-4-8(5-11)9(6-12)10(7)13/h3-4,7-13H,2,5-6H2,1H3/t7-,8+,9-,10+/m0/s1.
What are the key properties of (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol?
(1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol has a molecular weight of 186.25 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R)-2-ethyl-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol is sourced from PubChem (CID 101472171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).