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

C12H22O3 — CID 10536602

IUPAC(1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
SMILESCC[C@H]1C=C[C@@H](COC)[C@@H](COC)[C@H]1O
InChIInChI=1S/C12H22O3/c1-4-9-5-6-10(7-14-2)11(8-15-3)12(9)13/h5-6,9-13H,4,7-8H2,1-3H3/t9-,10-,11+,12-/m0/s1
InChIKeyFAPCAMVNNRNBCP-YFKTTZPYSA-N
MW214.30 g/mol
LogP1.47
Rot. Bonds5

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

(1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol (PubChem CID 10536602) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
PubChem CID10536602
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
SMILESCC[C@H]1C=C[C@@H](COC)[C@@H](COC)[C@H]1O
InChIInChI=1S/C12H22O3/c1-4-9-5-6-10(7-14-2)11(8-15-3)12(9)13/h5-6,9-13H,4,7-8H2,1-3H3/t9-,10-,11+,12-/m0/s1
InChIKeyFAPCAMVNNRNBCP-YFKTTZPYSA-N
XLogP1.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(2-methylprop-1-enyl)cyclohex-3-en-1-ol
CID 101241984
(1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
CID 10564416
(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol
CID 12035097
3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol
CID 85433438
2-[(4R,5S)-4-hydroxy-5-(methoxymethyl)cyclopent-2-en-1-yl]acetic acid
CID 70609064
9,10-bis(methoxymethyl)tricyclo[4.2.2.02,5]deca-3,7-diene
CID 101038950
3-amino-2-ethyl-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 58884401
7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-ol
CID 130145119
5,6-diethylcyclohexa-1,3-diene
CID 556515
5-fluoro-6-(methoxymethyl)cyclohexa-1,3-diene
CID 142855275
2,5-diethyl-4-(methoxymethyl)oxolane-3-carboxylic acid
CID 21351479
5-(methoxymethyl)-6-propylbicyclo[2.2.1]hept-2-ene
CID 59748219

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol?
The IUPAC name of (1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol (CID 10536602) is (1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol?
The canonical SMILES for (1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol is CC[C@H]1C=C[C@@H](COC)[C@@H](COC)[C@H]1O.
What is the InChIKey of (1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol?
The InChIKey is FAPCAMVNNRNBCP-YFKTTZPYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-9-5-6-10(7-14-2)11(8-15-3)12(9)13/h5-6,9-13H,4,7-8H2,1-3H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol?
(1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol has a molecular weight of 214.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-2-ethyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol is sourced from PubChem (CID 10536602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).