[(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]methyl cyclohexanecarboxylate

C32H46O6 — CID 171342042

IUPAC[(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]methyl cyclohexanecarboxylate
SMILESCC(=O)C[C@@H]1C(=O)C(COC(=O)C2CCCCC2)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C32H46O6/c1-22(2)11-10-16-32(6)17-14-26(21-38-31(36)25-12-8-7-9-13-25)30(35)27(20-24(5)33)28(32)15-18-37-29(34)19-23(3)4/h11,14-15,18-19,25,27-28H,7-10,12-13,16-17,20-21H2,1-6H3/b18-15+/t27-,28-,32-/m0/s1
InChIKeyBCWLZMRFPMMJCU-XHYSKUSKSA-N
MW526.71 g/mol
LogP7.00
Rot. Bonds11

About [(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]methyl cyclohexanecarboxylate

[(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]methyl cyclohexanecarboxylate (PubChem CID 171342042) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is [(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]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[(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]methyl cyclohexanecarboxylate
PubChem CID171342042
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name[(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]methyl cyclohexanecarboxylate
SMILESCC(=O)C[C@@H]1C(=O)C(COC(=O)C2CCCCC2)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C32H46O6/c1-22(2)11-10-16-32(6)17-14-26(21-38-31(36)25-12-8-7-9-13-25)30(35)27(20-24(5)33)28(32)15-18-37-29(34)19-23(3)4/h11,14-15,18-19,25,27-28H,7-10,12-13,16-17,20-21H2,1-6H3/b18-15+/t27-,28-,32-/m0/s1
InChIKeyBCWLZMRFPMMJCU-XHYSKUSKSA-N
XLogP7.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 [(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]methyl cyclohexanecarboxylate?
The IUPAC name of [(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]methyl cyclohexanecarboxylate (CID 171342042) is [(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]methyl cyclohexanecarboxylate.
What is the SMILES notation for [(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]methyl cyclohexanecarboxylate?
The canonical SMILES for [(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]methyl cyclohexanecarboxylate is CC(=O)C[C@@H]1C(=O)C(COC(=O)C2CCCCC2)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(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]methyl cyclohexanecarboxylate?
The InChIKey is BCWLZMRFPMMJCU-XHYSKUSKSA-N. The full InChI is InChI=1S/C32H46O6/c1-22(2)11-10-16-32(6)17-14-26(21-38-31(36)25-12-8-7-9-13-25)30(35)27(20-24(5)33)28(32)15-18-37-29(34)19-23(3)4/h11,14-15,18-19,25,27-28H,7-10,12-13,16-17,20-21H2,1-6H3/b18-15+/t27-,28-,32-/m0/s1.
What are the key properties of [(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]methyl cyclohexanecarboxylate?
[(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]methyl cyclohexanecarboxylate has a molecular weight of 526.71 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]methyl cyclohexanecarboxylate is sourced from PubChem (CID 171342042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).