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

C17H24O3 — CID 10564416

IUPAC(1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
SMILESCOC[C@H]1[C@@H](O)[C@@H](Cc2ccccc2)C=C[C@H]1COC
InChIInChI=1S/C17H24O3/c1-19-11-15-9-8-14(17(18)16(15)12-20-2)10-13-6-4-3-5-7-13/h3-9,14-18H,10-12H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyGIMPFSGTKQRGBU-TWMKSMIVSA-N
MW276.38 g/mol
LogP2.30
Rot. Bonds6

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

(1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol (PubChem CID 10564416) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
PubChem CID10564416
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol
SMILESCOC[C@H]1[C@@H](O)[C@@H](Cc2ccccc2)C=C[C@H]1COC
InChIInChI=1S/C17H24O3/c1-19-11-15-9-8-14(17(18)16(15)12-20-2)10-13-6-4-3-5-7-13/h3-9,14-18H,10-12H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyGIMPFSGTKQRGBU-TWMKSMIVSA-N
XLogP2.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.30
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
(6-dimethoxyphosphorylcyclohexa-2,4-dien-1-yl)methylbenzene
CID 100962417
(1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol
CID 100972015
(1S,2S)-2-benzyl-5,8-dimethyl-1,2-dihydronaphthalen-1-ol
CID 135026635
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(3R,4R,5R)-5-(methoxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 54024866
(2S,6R)-2-benzyl-6-(methoxymethyl)-3,6-dihydro-2H-pyran
CID 134930571
(1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol
CID 166958638
(3S,4R,5S,6S)-6-(phenylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 90672360
(2R,3R)-2-(methoxymethyl)-3-(2-phenylethyl)oxirane
CID 131860879
ethylbenzene;methoxyethane
CID 90842646
(1R,5R)-4-benzylbicyclo[3.1.0]hex-2-ene
CID 135075375

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol?
The IUPAC name of (1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol (CID 10564416) is (1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol?
The canonical SMILES for (1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol is COC[C@H]1[C@@H](O)[C@@H](Cc2ccccc2)C=C[C@H]1COC.
What is the InChIKey of (1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol?
The InChIKey is GIMPFSGTKQRGBU-TWMKSMIVSA-N. The full InChI is InChI=1S/C17H24O3/c1-19-11-15-9-8-14(17(18)16(15)12-20-2)10-13-6-4-3-5-7-13/h3-9,14-18H,10-12H2,1-2H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of (1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol?
(1S,2S,5R,6S)-2-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol has a molecular weight of 276.38 g/mol, XLogP of 2.30, 6 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-benzyl-5,6-bis(methoxymethyl)cyclohex-3-en-1-ol is sourced from PubChem (CID 10564416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).