3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

C28H27O7PS — CID 122188146

IUPAC3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESO=c1oc2cc(OP(O)(=S)Oc3ccc4c5c(c(=O)oc4c3)CCCCC5)ccc2c2c1CCCCC2
InChIInChI=1S/C28H27O7PS/c29-27-23-9-5-1-3-7-19(23)21-13-11-17(15-25(21)32-27)34-36(31,37)35-18-12-14-22-20-8-4-2-6-10-24(20)28(30)33-26(22)16-18/h11-16H,1-10H2,(H,31,37)
InChIKeyZNXWECZFTATTCE-UHFFFAOYSA-N
MW538.56 g/mol
LogP6.11
Rot. Bonds4

About 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (PubChem CID 122188146) has the molecular formula C28H27O7PS and a molecular weight of 538.56 g/mol. Its IUPAC name is 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.

Molecular Properties

Compound Name3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
PubChem CID122188146
Molecular FormulaC28H27O7PS
Molecular Weight538.56 g/mol
Exact Mass538.12
IUPAC Name3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESO=c1oc2cc(OP(O)(=S)Oc3ccc4c5c(c(=O)oc4c3)CCCCC5)ccc2c2c1CCCCC2
InChIInChI=1S/C28H27O7PS/c29-27-23-9-5-1-3-7-19(23)21-13-11-17(15-25(21)32-27)34-36(31,37)35-18-12-14-22-20-8-4-2-6-10-24(20)28(30)33-26(22)16-18/h11-16H,1-10H2,(H,31,37)
InChIKeyZNXWECZFTATTCE-UHFFFAOYSA-N
XLogP6.11
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The IUPAC name of 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (CID 122188146) is 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.
What is the SMILES notation for 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The canonical SMILES for 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is O=c1oc2cc(OP(O)(=S)Oc3ccc4c5c(c(=O)oc4c3)CCCCC5)ccc2c2c1CCCCC2.
What is the InChIKey of 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The InChIKey is ZNXWECZFTATTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27O7PS/c29-27-23-9-5-1-3-7-19(23)21-13-11-17(15-25(21)32-27)34-36(31,37)35-18-12-14-22-20-8-4-2-6-10-24(20)28(30)33-26(22)16-18/h11-16H,1-10H2,(H,31,37).
What are the key properties of 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one has a molecular weight of 538.56 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is sourced from PubChem (CID 122188146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).