[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate

C36H43O7P — CID 177092549

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(OP(=O)(O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C36H43O7P/c1-5-6-9-16-28-22-32(37)34(31-21-26(4)19-20-30(31)25(2)3)33(23-28)42-36(38)35(29-17-12-8-13-18-29)43-44(39,40)41-24-27-14-10-7-11-15-27/h7-8,10-15,17-18,21-23,30-31,35,37H,2,5-6,9,16,19-20,24H2,1,3-4H3,(H,39,40)/t30-,31+,35?/m0/s1
InChIKeyLWXXJMLTNDASJL-ZWGMHZRLSA-N
MW618.71 g/mol
LogP9.12
Rot. Bonds14

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate (PubChem CID 177092549) has the molecular formula C36H43O7P and a molecular weight of 618.71 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate.

Molecular Properties

Compound Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate
PubChem CID177092549
Molecular FormulaC36H43O7P
Molecular Weight618.71 g/mol
Exact Mass618.27
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(OP(=O)(O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C36H43O7P/c1-5-6-9-16-28-22-32(37)34(31-21-26(4)19-20-30(31)25(2)3)33(23-28)42-36(38)35(29-17-12-8-13-18-29)43-44(39,40)41-24-27-14-10-7-11-15-27/h7-8,10-15,17-18,21-23,30-31,35,37H,2,5-6,9,16,19-20,24H2,1,3-4H3,(H,39,40)/t30-,31+,35?/m0/s1
InChIKeyLWXXJMLTNDASJL-ZWGMHZRLSA-N
XLogP9.12
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxyethyl carbonate
CID 177092637
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate
CID 177092772
azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(phenylmethoxy)phosphoryl]oxycyclopropane-1-carboxylate
CID 175835086
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate
CID 177092779
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate
CID 175835061
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate
CID 166645610
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate
CID 155748637
(1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate
CID 155447767

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate?
The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate (CID 177092549) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate.
What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate?
The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(OP(=O)(O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate?
The InChIKey is LWXXJMLTNDASJL-ZWGMHZRLSA-N. The full InChI is InChI=1S/C36H43O7P/c1-5-6-9-16-28-22-32(37)34(31-21-26(4)19-20-30(31)25(2)3)33(23-28)42-36(38)35(29-17-12-8-13-18-29)43-44(39,40)41-24-27-14-10-7-11-15-27/h7-8,10-15,17-18,21-23,30-31,35,37H,2,5-6,9,16,19-20,24H2,1,3-4H3,(H,39,40)/t30-,31+,35?/m0/s1.
What are the key properties of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate has a molecular weight of 618.71 g/mol, XLogP of 9.12, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[hydroxy(phenylmethoxy)phosphoryl]oxy-2-phenylacetate is sourced from PubChem (CID 177092549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).