2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid

C32H34O7S — CID 118619347

About 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid

2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118619347) has the molecular formula C32H34O7S and a molecular weight of 562.68 g/mol. Its IUPAC name is 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118619347
• Molecular Formula: C32H34O7S
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1CC1c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4(O)CCS(=O)(=O)CC4)cc2CCC3)cc1
• InChI: InChI=1S/C32H34O7S/c33-31(34)30-18-29(30)23-6-8-25(9-7-23)38-19-21-4-5-22-2-1-3-24-17-26(10-11-27(24)28(22)16-21)39-20-32(35)12-14-40(36,37)15-13-32/h4-11,16-17,29-30,35H,1-3,12-15,18-20H2,(H,33,34)
• InChIKey: JQDANVATWLHYGF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid (CID 118619347) is 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4(O)CCS(=O)(=O)CC4)cc2CCC3)cc1.

What is the InChIKey of 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is JQDANVATWLHYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O7S/c33-31(34)30-18-29(30)23-6-8-25(9-7-23)38-19-21-4-5-22-2-1-3-24-17-26(10-11-27(24)28(22)16-21)39-20-32(35)12-14-40(36,37)15-13-32/h4-11,16-17,29-30,35H,1-3,12-15,18-20H2,(H,33,34).

What are the key properties of 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid?

2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 562.68 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118619347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).