2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid

C25H36O8 — CID 59466745

IUPAC2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid
SMILESCOCOc1cc(C)cc(/C=C/C[C@H]2OC(C)(C)O[C@@H]2C(O)/C=C\[C@H](C)[C@H](C)O)c1C(=O)O
InChIInChI=1S/C25H36O8/c1-15-12-18(22(24(28)29)21(13-15)31-14-30-6)8-7-9-20-23(33-25(4,5)32-20)19(27)11-10-16(2)17(3)26/h7-8,10-13,16-17,19-20,23,26-27H,9,14H2,1-6H3,(H,28,29)/b8-7+,11-10-/t16-,17-,19?,20+,23+/m0/s1
InChIKeyLAFWYAUDLRWRTH-IHAWIHDFSA-N
MW464.56 g/mol
LogP3.53
Rot. Bonds11

About 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid

2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid (PubChem CID 59466745) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid
PubChem CID59466745
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid
SMILESCOCOc1cc(C)cc(/C=C/C[C@H]2OC(C)(C)O[C@@H]2C(O)/C=C\[C@H](C)[C@H](C)O)c1C(=O)O
InChIInChI=1S/C25H36O8/c1-15-12-18(22(24(28)29)21(13-15)31-14-30-6)8-7-9-20-23(33-25(4,5)32-20)19(27)11-10-16(2)17(3)26/h7-8,10-13,16-17,19-20,23,26-27H,9,14H2,1-6H3,(H,28,29)/b8-7+,11-10-/t16-,17-,19?,20+,23+/m0/s1
InChIKeyLAFWYAUDLRWRTH-IHAWIHDFSA-N
XLogP3.53
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.53
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid?
The IUPAC name of 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid (CID 59466745) is 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid is COCOc1cc(C)cc(/C=C/C[C@H]2OC(C)(C)O[C@@H]2C(O)/C=C\[C@H](C)[C@H](C)O)c1C(=O)O.
What is the InChIKey of 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid?
The InChIKey is LAFWYAUDLRWRTH-IHAWIHDFSA-N. The full InChI is InChI=1S/C25H36O8/c1-15-12-18(22(24(28)29)21(13-15)31-14-30-6)8-7-9-20-23(33-25(4,5)32-20)19(27)11-10-16(2)17(3)26/h7-8,10-13,16-17,19-20,23,26-27H,9,14H2,1-6H3,(H,28,29)/b8-7+,11-10-/t16-,17-,19?,20+,23+/m0/s1.
What are the key properties of 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid?
2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid has a molecular weight of 464.56 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[(4R,5R)-5-[(Z,4S,5S)-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoic acid is sourced from PubChem (CID 59466745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).