(1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol

C17H24O3 — CID 100972015

IUPAC(1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol
SMILESCOC[C@@H]1[C@H](O)[C@H](c2ccccc2)C=C(C)[C@@H]1COC
InChIInChI=1S/C17H24O3/c1-12-9-14(13-7-5-4-6-8-13)17(18)16(11-20-3)15(12)10-19-2/h4-9,14-18H,10-11H2,1-3H3/t14-,15-,16-,17+/m0/s1
InChIKeyGXYBXSDZDOLSDM-LUKYLMHMSA-N
MW276.38 g/mol
LogP2.62
Rot. Bonds5

About (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol

(1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol (PubChem CID 100972015) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol
PubChem CID100972015
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol
SMILESCOC[C@@H]1[C@H](O)[C@H](c2ccccc2)C=C(C)[C@@H]1COC
InChIInChI=1S/C17H24O3/c1-12-9-14(13-7-5-4-6-8-13)17(18)16(11-20-3)15(12)10-19-2/h4-9,14-18H,10-11H2,1-3H3/t14-,15-,16-,17+/m0/s1
InChIKeyGXYBXSDZDOLSDM-LUKYLMHMSA-N
XLogP2.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol?
The IUPAC name of (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol (CID 100972015) is (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol?
The canonical SMILES for (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol is COC[C@@H]1[C@H](O)[C@H](c2ccccc2)C=C(C)[C@@H]1COC.
What is the InChIKey of (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol?
The InChIKey is GXYBXSDZDOLSDM-LUKYLMHMSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-9-14(13-7-5-4-6-8-13)17(18)16(11-20-3)15(12)10-19-2/h4-9,14-18H,10-11H2,1-3H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol?
(1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol has a molecular weight of 276.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R)-5,6-bis(methoxymethyl)-4-methyl-2-phenylcyclohex-3-en-1-ol is sourced from PubChem (CID 100972015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).