[(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate

C28H28O7 — CID 162967604

About [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate

[(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate (PubChem CID 162967604) has the molecular formula C28H28O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate.

Molecular Properties

• Compound Name: [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate
• PubChem CID: 162967604
• Molecular Formula: C28H28O7
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.18
• IUPAC Name: [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate
• SMILES: COC1=C[C@@]2(C=CC1=O)C[C@@H](C)[C@H](C)[C@H](OC(=O)c1ccccc1)c1cc3c(c(OC)c12)OCO3
• InChI: InChI=1S/C28H28O7/c1-16-13-28(11-10-20(29)22(14-28)31-3)23-19(12-21-25(26(23)32-4)34-15-33-21)24(17(16)2)35-27(30)18-8-6-5-7-9-18/h5-12,14,16-17,24H,13,15H2,1-4H3/t16-,17+,24+,28-/m1/s1
• InChIKey: WPXTWXJHZNOHEL-ZTTIHPMTSA-N
• XLogP: 4.90
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate?

The IUPAC name of [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate (CID 162967604) is [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate.

What is the SMILES notation for [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate?

The canonical SMILES for [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate is COC1=C[C@@]2(C=CC1=O)C[C@@H](C)[C@H](C)[C@H](OC(=O)c1ccccc1)c1cc3c(c(OC)c12)OCO3.

What is the InChIKey of [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate?

The InChIKey is WPXTWXJHZNOHEL-ZTTIHPMTSA-N. The full InChI is InChI=1S/C28H28O7/c1-16-13-28(11-10-20(29)22(14-28)31-3)23-19(12-21-25(26(23)32-4)34-15-33-21)24(17(16)2)35-27(30)18-8-6-5-7-9-18/h5-12,14,16-17,24H,13,15H2,1-4H3/t16-,17+,24+,28-/m1/s1.

What are the key properties of [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate?

[(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate has a molecular weight of 476.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate is sourced from PubChem (CID 162967604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).