4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid

C29H30O7S — CID 54691121

IUPAC4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C29H30O7S/c30-27-23-8-3-1-2-4-9-24(23)36-29(33)26(27)25(19-10-11-19)21-7-5-6-18(16-21)17-37(34,35)22-14-12-20(13-15-22)28(31)32/h5-7,12-16,19,25,30H,1-4,8-11,17H2,(H,31,32)
InChIKeyDJIHQKUFYTXKJR-UHFFFAOYSA-N
MW522.62 g/mol
LogP5.22
Rot. Bonds7

About 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid

4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid (PubChem CID 54691121) has the molecular formula C29H30O7S and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid
PubChem CID54691121
Molecular FormulaC29H30O7S
Molecular Weight522.62 g/mol
Exact Mass522.17
IUPAC Name4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C29H30O7S/c30-27-23-8-3-1-2-4-9-24(23)36-29(33)26(27)25(19-10-11-19)21-7-5-6-18(16-21)17-37(34,35)22-14-12-20(13-15-22)28(31)32/h5-7,12-16,19,25,30H,1-4,8-11,17H2,(H,31,32)
InChIKeyDJIHQKUFYTXKJR-UHFFFAOYSA-N
XLogP5.22
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid (CID 54691121) is 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1.
What is the InChIKey of 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid?
The InChIKey is DJIHQKUFYTXKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O7S/c30-27-23-8-3-1-2-4-9-24(23)36-29(33)26(27)25(19-10-11-19)21-7-5-6-18(16-21)17-37(34,35)22-14-12-20(13-15-22)28(31)32/h5-7,12-16,19,25,30H,1-4,8-11,17H2,(H,31,32).
What are the key properties of 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid?
4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid has a molecular weight of 522.62 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 54691121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).