3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid

C28H38O8 — CID 171343626

IUPAC3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid
SMILESCC(=O)C[C@@H]1C(=O)C(COC(=O)CC(=O)O)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C28H38O8/c1-18(2)8-7-11-28(6)12-9-21(17-36-26(33)16-24(30)31)27(34)22(15-20(5)29)23(28)10-13-35-25(32)14-19(3)4/h8-10,13-14,22-23H,7,11-12,15-17H2,1-6H3,(H,30,31)/b13-10+/t22-,23-,28-/m0/s1
InChIKeyPEOXFJIMHVPEFO-DTHJLAKNSA-N
MW502.60 g/mol
LogP4.89
Rot. Bonds12

About 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid

3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid (PubChem CID 171343626) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid
PubChem CID171343626
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid
SMILESCC(=O)C[C@@H]1C(=O)C(COC(=O)CC(=O)O)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C28H38O8/c1-18(2)8-7-11-28(6)12-9-21(17-36-26(33)16-24(30)31)27(34)22(15-20(5)29)23(28)10-13-35-25(32)14-19(3)4/h8-10,13-14,22-23H,7,11-12,15-17H2,1-6H3,(H,30,31)/b13-10+/t22-,23-,28-/m0/s1
InChIKeyPEOXFJIMHVPEFO-DTHJLAKNSA-N
XLogP4.89
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid (CID 171343626) is 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid is CC(=O)C[C@@H]1C(=O)C(COC(=O)CC(=O)O)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is PEOXFJIMHVPEFO-DTHJLAKNSA-N. The full InChI is InChI=1S/C28H38O8/c1-18(2)8-7-11-28(6)12-9-21(17-36-26(33)16-24(30)31)27(34)22(15-20(5)29)23(28)10-13-35-25(32)14-19(3)4/h8-10,13-14,22-23H,7,11-12,15-17H2,1-6H3,(H,30,31)/b13-10+/t22-,23-,28-/m0/s1.
What are the key properties of 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid?
3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 502.60 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 171343626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).