2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid

C30H38O6 — CID 162983600

IUPAC2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid
SMILESCC(=CCc1ccccc1)CC[C@@]1(O)C[C@H]2C[C@H](CC(C)=CCC=CCC(CC(=O)O)=CC(=O)O2)O1
InChIInChI=1S/C30H38O6/c1-22(13-14-24-10-6-4-7-11-24)15-16-30(34)21-27-20-26(36-30)17-23(2)9-5-3-8-12-25(18-28(31)32)19-29(33)35-27/h3-4,6-11,13,19,26-27,34H,5,12,14-18,20-21H2,1-2H3,(H,31,32)/t26-,27+,30-/m0/s1
InChIKeyROPGADFKOUALIE-DURBRWELSA-N
MW494.63 g/mol
LogP5.82
Rot. Bonds7

About 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid

2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid (PubChem CID 162983600) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid
PubChem CID162983600
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid
SMILESCC(=CCc1ccccc1)CC[C@@]1(O)C[C@H]2C[C@H](CC(C)=CCC=CCC(CC(=O)O)=CC(=O)O2)O1
InChIInChI=1S/C30H38O6/c1-22(13-14-24-10-6-4-7-11-24)15-16-30(34)21-27-20-26(36-30)17-23(2)9-5-3-8-12-25(18-28(31)32)19-29(33)35-27/h3-4,6-11,13,19,26-27,34H,5,12,14-18,20-21H2,1-2H3,(H,31,32)/t26-,27+,30-/m0/s1
InChIKeyROPGADFKOUALIE-DURBRWELSA-N
XLogP5.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 102579743
2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 54153804
2-[(E)-3-methyl-5-phenylpent-3-enyl]-1,3-dioxane
CID 102591373
[(E)-3-methyloct-2-enyl]benzene
CID 12622229
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
[(2S,4R,6R)-2-methoxy-6-[(2E)-2-methylhexa-2,5-dienyl]-2-[(E)-3-methyl-5-phenylpent-3-enyl]oxan-4-yl] (2E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hexa-2,5-dienoate
CID 66575281
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
ethyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173451384
methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
CID 10936923
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid?
The IUPAC name of 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid (CID 162983600) is 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid.
What is the SMILES notation for 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid?
The canonical SMILES for 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid is CC(=CCc1ccccc1)CC[C@@]1(O)C[C@H]2C[C@H](CC(C)=CCC=CCC(CC(=O)O)=CC(=O)O2)O1.
What is the InChIKey of 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid?
The InChIKey is ROPGADFKOUALIE-DURBRWELSA-N. The full InChI is InChI=1S/C30H38O6/c1-22(13-14-24-10-6-4-7-11-24)15-16-30(34)21-27-20-26(36-30)17-23(2)9-5-3-8-12-25(18-28(31)32)19-29(33)35-27/h3-4,6-11,13,19,26-27,34H,5,12,14-18,20-21H2,1-2H3,(H,31,32)/t26-,27+,30-/m0/s1.
What are the key properties of 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid?
2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid has a molecular weight of 494.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid is sourced from PubChem (CID 162983600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).