[(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C34H50O9 — CID 102521558

IUPAC[(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCC[C@@H]1O[C@H]2[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)CC3(C[C@H]2O1)O[C@@H](CCCCCCCC)OC3=O
InChIInChI=1S/C34H50O9/c1-3-5-7-9-11-13-15-30-40-28-23-34(33(38)42-31(43-34)16-14-12-10-8-6-4-2)22-27(32(28)41-30)39-29(37)20-18-24-17-19-25(35)26(36)21-24/h17-21,27-28,30-32,35-36H,3-16,22-23H2,1-2H3/b20-18+/t27-,28-,30+,31+,32+,34?/m1/s1
InChIKeyOMKHWFMCUXHSFW-WBIPXFSQSA-N
MW602.77 g/mol
LogP7.07
Rot. Bonds17

About [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 102521558) has the molecular formula C34H50O9 and a molecular weight of 602.77 g/mol. Its IUPAC name is [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID102521558
Molecular FormulaC34H50O9
Molecular Weight602.77 g/mol
Exact Mass602.35
IUPAC Name[(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCC[C@@H]1O[C@H]2[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)CC3(C[C@H]2O1)O[C@@H](CCCCCCCC)OC3=O
InChIInChI=1S/C34H50O9/c1-3-5-7-9-11-13-15-30-40-28-23-34(33(38)42-31(43-34)16-14-12-10-8-6-4-2)22-27(32(28)41-30)39-29(37)20-18-24-17-19-25(35)26(36)21-24/h17-21,27-28,30-32,35-36H,3-16,22-23H2,1-2H3/b20-18+/t27-,28-,30+,31+,32+,34?/m1/s1
InChIKeyOMKHWFMCUXHSFW-WBIPXFSQSA-N
XLogP7.07
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 46230345
[(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132502624
[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102210472
[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476076
[(5S,7R,8R,9R)-8,9-dihydroxy-2,2-dimethyl-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25131174
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132820707
[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 58413419
(1S,3S,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,4-trihydroxy-3-methylcyclohexane-1-carboxylic acid
CID 149016762

Frequently Asked Questions

What is the IUPAC name of [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 102521558) is [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCC[C@@H]1O[C@H]2[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)CC3(C[C@H]2O1)O[C@@H](CCCCCCCC)OC3=O.
What is the InChIKey of [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is OMKHWFMCUXHSFW-WBIPXFSQSA-N. The full InChI is InChI=1S/C34H50O9/c1-3-5-7-9-11-13-15-30-40-28-23-34(33(38)42-31(43-34)16-14-12-10-8-6-4-2)22-27(32(28)41-30)39-29(37)20-18-24-17-19-25(35)26(36)21-24/h17-21,27-28,30-32,35-36H,3-16,22-23H2,1-2H3/b20-18+/t27-,28-,30+,31+,32+,34?/m1/s1.
What are the key properties of [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 602.77 g/mol, XLogP of 7.07, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 102521558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).