(Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol

C20H30O2 — CID 101356340

IUPAC(Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@H](O)/C=C(\CO)c1ccccc1
InChIInChI=1S/C20H30O2/c1-14(2)18-10-9-15(3)11-19(18)20(22)12-17(13-21)16-7-5-4-6-8-16/h4-8,12,14-15,18-22H,9-11,13H2,1-3H3/b17-12+/t15-,18+,19-,20-/m1/s1
InChIKeyMSKFWFUOOPVZEY-XKOTUVHMSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds5

About (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol

(Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol (PubChem CID 101356340) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol.

Molecular Properties

Compound Name(Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol
PubChem CID101356340
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@H](O)/C=C(\CO)c1ccccc1
InChIInChI=1S/C20H30O2/c1-14(2)18-10-9-15(3)11-19(18)20(22)12-17(13-21)16-7-5-4-6-8-16/h4-8,12,14-15,18-22H,9-11,13H2,1-3H3/b17-12+/t15-,18+,19-,20-/m1/s1
InChIKeyMSKFWFUOOPVZEY-XKOTUVHMSA-N
XLogP4.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol with MolForge

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Related Compounds

(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol
CID 101052478
(E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol
CID 101174952
(E,1S)-1-(5-methyl-2-propan-2-ylcyclohexyl)-3-phenylprop-2-en-1-ol
CID 101174954
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388
(E,1R)-3-cyclohexyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol
CID 101356330
(E,1R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hex-2-en-1-ol
CID 15984657
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
N-ethyl-N-[1-(5-methyl-2-propan-2-ylcyclohexyl)ethyl]aniline
CID 21407160
2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid
CID 118599668

Frequently Asked Questions

What is the IUPAC name of (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol?
The IUPAC name of (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol (CID 101356340) is (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol.
What is the SMILES notation for (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol?
The canonical SMILES for (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@H](O)/C=C(\CO)c1ccccc1.
What is the InChIKey of (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol?
The InChIKey is MSKFWFUOOPVZEY-XKOTUVHMSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)18-10-9-15(3)11-19(18)20(22)12-17(13-21)16-7-5-4-6-8-16/h4-8,12,14-15,18-22H,9-11,13H2,1-3H3/b17-12+/t15-,18+,19-,20-/m1/s1.
What are the key properties of (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol?
(Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol has a molecular weight of 302.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol is sourced from PubChem (CID 101356340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).