[(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate

C27H34O6 — CID 142888387

IUPAC[(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate
SMILESCC(=O)O/C=C/C(=O)CCC1=CC(=O)CC[C@]1(C)C1=CC[C@@]2(C)[C@@H](CC[C@@]23CCC(=O)O3)C1
InChIInChI=1S/C27H34O6/c1-18(28)32-15-10-22(29)5-4-19-17-23(30)8-11-25(19,2)20-6-12-26(3)21(16-20)7-13-27(26)14-9-24(31)33-27/h6,10,15,17,21H,4-5,7-9,11-14,16H2,1-3H3/b15-10+/t21-,25-,26-,27+/m0/s1
InChIKeyWFLDWGHFDCBVRB-CMPQRFSJSA-N
MW454.56 g/mol
LogP4.92
Rot. Bonds6

About [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate

[(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate (PubChem CID 142888387) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate
PubChem CID142888387
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name[(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate
SMILESCC(=O)O/C=C/C(=O)CCC1=CC(=O)CC[C@]1(C)C1=CC[C@@]2(C)[C@@H](CC[C@@]23CCC(=O)O3)C1
InChIInChI=1S/C27H34O6/c1-18(28)32-15-10-22(29)5-4-19-17-23(30)8-11-25(19,2)20-6-12-26(3)21(16-20)7-13-27(26)14-9-24(31)33-27/h6,10,15,17,21H,4-5,7-9,11-14,16H2,1-3H3/b15-10+/t21-,25-,26-,27+/m0/s1
InChIKeyWFLDWGHFDCBVRB-CMPQRFSJSA-N
XLogP4.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.92
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'}

Analyze [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate?
The IUPAC name of [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate (CID 142888387) is [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate.
What is the SMILES notation for [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate?
The canonical SMILES for [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate is CC(=O)O/C=C/C(=O)CCC1=CC(=O)CC[C@]1(C)C1=CC[C@@]2(C)[C@@H](CC[C@@]23CCC(=O)O3)C1.
What is the InChIKey of [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate?
The InChIKey is WFLDWGHFDCBVRB-CMPQRFSJSA-N. The full InChI is InChI=1S/C27H34O6/c1-18(28)32-15-10-22(29)5-4-19-17-23(30)8-11-25(19,2)20-6-12-26(3)21(16-20)7-13-27(26)14-9-24(31)33-27/h6,10,15,17,21H,4-5,7-9,11-14,16H2,1-3H3/b15-10+/t21-,25-,26-,27+/m0/s1.
What are the key properties of [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate?
[(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate has a molecular weight of 454.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(6R)-6-[(1R,3aS,7aS)-7a-methyl-5'-oxospiro[3,3a,4,7-tetrahydro-2H-indene-1,2'-oxolane]-5-yl]-6-methyl-3-oxocyclohexen-1-yl]-3-oxopent-1-enyl] acetate is sourced from PubChem (CID 142888387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).