4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate

C18H22O7S — CID 19927634

IUPAC4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate
SMILESCOc1cc2oc(=O)c3c(c2cc1OCCCCOS(C)(=O)=O)CCC3
InChIInChI=1S/C18H22O7S/c1-22-16-11-15-14(12-6-5-7-13(12)18(19)25-15)10-17(16)23-8-3-4-9-24-26(2,20)21/h10-11H,3-9H2,1-2H3
InChIKeyPGHVSZFBTJNMEC-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.43
Rot. Bonds8

About 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate

4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate (PubChem CID 19927634) has the molecular formula C18H22O7S and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate.

Molecular Properties

Compound Name4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate
PubChem CID19927634
Molecular FormulaC18H22O7S
Molecular Weight382.43 g/mol
Exact Mass382.11
IUPAC Name4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate
SMILESCOc1cc2oc(=O)c3c(c2cc1OCCCCOS(C)(=O)=O)CCC3
InChIInChI=1S/C18H22O7S/c1-22-16-11-15-14(12-6-5-7-13(12)18(19)25-15)10-17(16)23-8-3-4-9-24-26(2,20)21/h10-11H,3-9H2,1-2H3
InChIKeyPGHVSZFBTJNMEC-UHFFFAOYSA-N
XLogP2.43
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate?
The IUPAC name of 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate (CID 19927634) is 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate.
What is the SMILES notation for 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate?
The canonical SMILES for 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate is COc1cc2oc(=O)c3c(c2cc1OCCCCOS(C)(=O)=O)CCC3.
What is the InChIKey of 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate?
The InChIKey is PGHVSZFBTJNMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7S/c1-22-16-11-15-14(12-6-5-7-13(12)18(19)25-15)10-17(16)23-8-3-4-9-24-26(2,20)21/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate?
4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate has a molecular weight of 382.43 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate is sourced from PubChem (CID 19927634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).