4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

C57H74O6 — CID 161364585

IUPAC4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(OC[C@@H]2CCC(=O)O2)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C2(O)CCCC2)c(C)c1
InChIInChI=1S/C31H40O4.C26H34O2/c1-5-31(6-2,25-10-9-24(22(3)19-25)15-18-30(33)16-7-8-17-30)26-11-13-28(23(4)20-26)34-21-27-12-14-29(32)35-27;1-5-26(6-2,23-11-12-24(27)20(4)18-23)22-10-9-21(19(3)17-22)13-16-25(28)14-7-8-15-25/h9-11,13,15,18-20,27,33H,5-8,12,14,16-17,21H2,1-4H3;9-13,16-18,27-28H,5-8,14-15H2,1-4H3/b18-15+;16-13+/t27-;/m0./s1
InChIKeyVPQKYUBUOTXKGM-DBLHWCSBSA-N
MW855.21 g/mol
LogP13.25
Rot. Bonds15

About 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (PubChem CID 161364585) has the molecular formula C57H74O6 and a molecular weight of 855.21 g/mol. Its IUPAC name is 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
PubChem CID161364585
Molecular FormulaC57H74O6
Molecular Weight855.21 g/mol
Exact Mass854.55
IUPAC Name4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(OC[C@@H]2CCC(=O)O2)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C2(O)CCCC2)c(C)c1
InChIInChI=1S/C31H40O4.C26H34O2/c1-5-31(6-2,25-10-9-24(22(3)19-25)15-18-30(33)16-7-8-17-30)26-11-13-28(23(4)20-26)34-21-27-12-14-29(32)35-27;1-5-26(6-2,23-11-12-24(27)20(4)18-23)22-10-9-21(19(3)17-22)13-16-25(28)14-7-8-15-25/h9-11,13,15,18-20,27,33H,5-8,12,14,16-17,21H2,1-4H3;9-13,16-18,27-28H,5-8,14-15H2,1-4H3/b18-15+;16-13+/t27-;/m0./s1
InChIKeyVPQKYUBUOTXKGM-DBLHWCSBSA-N
XLogP13.25
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.21
LogP ≤ 513.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one with MolForge

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Related Compounds

(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 91357114
(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598493
5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 11496880
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 73044021
(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one
CID 143106894
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 73029319
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 57483416
ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate
CID 58598599
5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 76827195
4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 159442164
1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol
CID 158086708
(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598544

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The IUPAC name of 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (CID 161364585) is 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.
What is the SMILES notation for 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The canonical SMILES for 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(OC[C@@H]2CCC(=O)O2)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C2(O)CCCC2)c(C)c1.
What is the InChIKey of 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The InChIKey is VPQKYUBUOTXKGM-DBLHWCSBSA-N. The full InChI is InChI=1S/C31H40O4.C26H34O2/c1-5-31(6-2,25-10-9-24(22(3)19-25)15-18-30(33)16-7-8-17-30)26-11-13-28(23(4)20-26)34-21-27-12-14-29(32)35-27;1-5-26(6-2,23-11-12-24(27)20(4)18-23)22-10-9-21(19(3)17-22)13-16-25(28)14-7-8-15-25/h9-11,13,15,18-20,27,33H,5-8,12,14,16-17,21H2,1-4H3;9-13,16-18,27-28H,5-8,14-15H2,1-4H3/b18-15+;16-13+/t27-;/m0./s1.
What are the key properties of 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one has a molecular weight of 855.21 g/mol, XLogP of 13.25, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 161364585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).