[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate

C26H39O8P — CID 177092664

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C(OCC)OP(=O)(O)OC(C)C
InChIInChI=1S/C26H39O8P/c1-8-10-19-14-22(27)24(21-13-18(7)11-12-20(21)16(3)4)23(15-19)32-25(28)26(31-9-2)34-35(29,30)33-17(5)6/h13-15,17,20-21,26-27H,3,8-12H2,1-2,4-7H3,(H,29,30)/t20-,21+,26?/m0/s1
InChIKeyZBWJBGBMCLTBCX-IEDSLXKASA-N
MW510.56 g/mol
LogP6.17
Rot. Bonds12

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate (PubChem CID 177092664) has the molecular formula C26H39O8P and a molecular weight of 510.56 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate.

Molecular Properties

Compound Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate
PubChem CID177092664
Molecular FormulaC26H39O8P
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C(OCC)OP(=O)(O)OC(C)C
InChIInChI=1S/C26H39O8P/c1-8-10-19-14-22(27)24(21-13-18(7)11-12-20(21)16(3)4)23(15-19)32-25(28)26(31-9-2)34-35(29,30)33-17(5)6/h13-15,17,20-21,26-27H,3,8-12H2,1-2,4-7H3,(H,29,30)/t20-,21+,26?/m0/s1
InChIKeyZBWJBGBMCLTBCX-IEDSLXKASA-N
XLogP6.17
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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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-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate?
The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate (CID 177092664) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate.
What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate?
The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C(OCC)OP(=O)(O)OC(C)C.
What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate?
The InChIKey is ZBWJBGBMCLTBCX-IEDSLXKASA-N. The full InChI is InChI=1S/C26H39O8P/c1-8-10-19-14-22(27)24(21-13-18(7)11-12-20(21)16(3)4)23(15-19)32-25(28)26(31-9-2)34-35(29,30)33-17(5)6/h13-15,17,20-21,26-27H,3,8-12H2,1-2,4-7H3,(H,29,30)/t20-,21+,26?/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-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate has a molecular weight of 510.56 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate is sourced from PubChem (CID 177092664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).