[(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate

C32H38O6 — CID 25058686

IUPAC[(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate
SMILESC=C[C@@]1(C)COC(=O)[C@]12O[C@]1(c3ccccc3)[C@H](C2=O)[C@H]2[C@H]([C@H](C)CC/C=C/COC(C)=O)CC=C(C)[C@H]21
InChIInChI=1S/C32H38O6/c1-6-30(5)19-37-29(35)32(30)28(34)27-25-24(20(2)13-9-8-12-18-36-22(4)33)17-16-21(3)26(25)31(27,38-32)23-14-10-7-11-15-23/h6-8,10-12,14-16,20,24-27H,1,9,13,17-19H2,2-5H3/b12-8+/t20-,24+,25+,26-,27+,30+,31+,32+/m1/s1
InChIKeyNDMDDJPAGUAKOQ-LVNAJFSMSA-N
MW518.65 g/mol
LogP5.33
Rot. Bonds8

About [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate

[(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate (PubChem CID 25058686) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate.

Molecular Properties

Compound Name[(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate
PubChem CID25058686
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name[(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate
SMILESC=C[C@@]1(C)COC(=O)[C@]12O[C@]1(c3ccccc3)[C@H](C2=O)[C@H]2[C@H]([C@H](C)CC/C=C/COC(C)=O)CC=C(C)[C@H]21
InChIInChI=1S/C32H38O6/c1-6-30(5)19-37-29(35)32(30)28(34)27-25-24(20(2)13-9-8-12-18-36-22(4)33)17-16-21(3)26(25)31(27,38-32)23-14-10-7-11-15-23/h6-8,10-12,14-16,20,24-27H,1,9,13,17-19H2,2-5H3/b12-8+/t20-,24+,25+,26-,27+,30+,31+,32+/m1/s1
InChIKeyNDMDDJPAGUAKOQ-LVNAJFSMSA-N
XLogP5.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate?
The IUPAC name of [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate (CID 25058686) is [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate.
What is the SMILES notation for [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate?
The canonical SMILES for [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate is C=C[C@@]1(C)COC(=O)[C@]12O[C@]1(c3ccccc3)[C@H](C2=O)[C@H]2[C@H]([C@H](C)CC/C=C/COC(C)=O)CC=C(C)[C@H]21.
What is the InChIKey of [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate?
The InChIKey is NDMDDJPAGUAKOQ-LVNAJFSMSA-N. The full InChI is InChI=1S/C32H38O6/c1-6-30(5)19-37-29(35)32(30)28(34)27-25-24(20(2)13-9-8-12-18-36-22(4)33)17-16-21(3)26(25)31(27,38-32)23-14-10-7-11-15-23/h6-8,10-12,14-16,20,24-27H,1,9,13,17-19H2,2-5H3/b12-8+/t20-,24+,25+,26-,27+,30+,31+,32+/m1/s1.
What are the key properties of [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate?
[(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate has a molecular weight of 518.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6R)-6-[(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2',5-dioxo-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-8-yl]hept-2-enyl] acetate is sourced from PubChem (CID 25058686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).