azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate

C25H43N2O7P — CID 175835061

IUPACazane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)CCCOP(=O)(O)O.N.N
InChIInChI=1S/C25H37O7P.2H3N/c1-5-6-7-9-19-15-22(26)25(21-14-18(4)11-12-20(21)17(2)3)23(16-19)32-24(27)10-8-13-31-33(28,29)30;;/h14-16,20-21,26H,2,5-13H2,1,3-4H3,(H2,28,29,30);2*1H3/t20-,21+;;/m0../s1
InChIKeyLEHWFMQGSSFHTK-DDZPGPNZSA-N
MW514.60 g/mol
LogP6.26
Rot. Bonds12

About azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate

azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate (PubChem CID 175835061) has the molecular formula C25H43N2O7P and a molecular weight of 514.60 g/mol. Its IUPAC name is azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate.

Molecular Properties

Compound Nameazane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate
PubChem CID175835061
Molecular FormulaC25H43N2O7P
Molecular Weight514.60 g/mol
Exact Mass514.28
IUPAC Nameazane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)CCCOP(=O)(O)O.N.N
InChIInChI=1S/C25H37O7P.2H3N/c1-5-6-7-9-19-15-22(26)25(21-14-18(4)11-12-20(21)17(2)3)23(16-19)32-24(27)10-8-13-31-33(28,29)30;;/h14-16,20-21,26H,2,5-13H2,1,3-4H3,(H2,28,29,30);2*1H3/t20-,21+;;/m0../s1
InChIKeyLEHWFMQGSSFHTK-DDZPGPNZSA-N
XLogP6.26
TPSA183.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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] 5-(1-methylaziridin-2-yl)pentanoate
CID 155447794
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
CID 155448166
ethyl 4-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]butanoate
CID 177107781
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate
CID 177092910
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate
CID 177092579
4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid
CID 118620213
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl phosphate
CID 177092582

Frequently Asked Questions

What is the IUPAC name of azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate?
The IUPAC name of azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate (CID 175835061) is azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate.
What is the SMILES notation for azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate?
The canonical SMILES for azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)CCCOP(=O)(O)O.N.N.
What is the InChIKey of azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate?
The InChIKey is LEHWFMQGSSFHTK-DDZPGPNZSA-N. The full InChI is InChI=1S/C25H37O7P.2H3N/c1-5-6-7-9-19-15-22(26)25(21-14-18(4)11-12-20(21)17(2)3)23(16-19)32-24(27)10-8-13-31-33(28,29)30;;/h14-16,20-21,26H,2,5-13H2,1,3-4H3,(H2,28,29,30);2*1H3/t20-,21+;;/m0../s1.
What are the key properties of azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate?
azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate has a molecular weight of 514.60 g/mol, XLogP of 6.26, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate is sourced from PubChem (CID 175835061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).