(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol

C13H22O3 — CID 134970929

IUPAC(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol
SMILESC=C(C)[C@@H]1C=C[C@H](COC)[C@H](COC)[C@@H]1O
InChIInChI=1S/C13H22O3/c1-9(2)11-6-5-10(7-15-3)12(8-16-4)13(11)14/h5-6,10-14H,1,7-8H2,2-4H3/t10-,11+,12+,13-/m1/s1
InChIKeyJHJBOQMWCVWKIL-MROQNXINSA-N
MW226.32 g/mol
LogP1.63
Rot. Bonds5

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

(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol (PubChem CID 134970929) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol
PubChem CID134970929
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol
SMILESC=C(C)[C@@H]1C=C[C@H](COC)[C@H](COC)[C@@H]1O
InChIInChI=1S/C13H22O3/c1-9(2)11-6-5-10(7-15-3)12(8-16-4)13(11)14/h5-6,10-14H,1,7-8H2,2-4H3/t10-,11+,12+,13-/m1/s1
InChIKeyJHJBOQMWCVWKIL-MROQNXINSA-N
XLogP1.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.63
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

(1S,3R,5Z,9R)-6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-ene-1,3-diol
CID 102066424
2,10-Bisaboladiene-1,4-diol
CID 131752167
2-Cyclohexene-1-methanol, 4-(1-methylethyl)-
CID 564463
6-Hydroxy-4-(1-hydroxy-1-methylethyl)-1-cyclohexene-1-ethanol
CID 3035517
1(10),4-Germacradiene-2,6,12-triol
CID 21606666
1(10)E,5E-germacradiene-3,11-diol
CID 139586803
2-Cyclohexene-1-methanol, 4-(1-methylethenyl)-
CID 9812820
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
6-(Hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol
CID 14589119
(1R,2R,3S,4S)-6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol
CID 14589120

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol?
The IUPAC name of (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol (CID 134970929) is (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol?
The canonical SMILES for (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol is C=C(C)[C@@H]1C=C[C@H](COC)[C@H](COC)[C@@H]1O.
What is the InChIKey of (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol?
The InChIKey is JHJBOQMWCVWKIL-MROQNXINSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)11-6-5-10(7-15-3)12(8-16-4)13(11)14/h5-6,10-14H,1,7-8H2,2-4H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol?
(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol has a molecular weight of 226.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-prop-1-en-2-ylcyclohex-3-en-1-ol is sourced from PubChem (CID 134970929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).