6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one

C21H21ClO6 — CID 158028278

IUPAC6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one
SMILESCOC1(c2c(Cl)c(O)cc3oc(=O)ccc23)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H21ClO6/c1-25-21(18-14-2-3-17(24)26-16(14)9-15(23)19(18)22)20(27-28-21)12-5-10-4-11(7-12)8-13(20)6-10/h2-3,9-13,23H,4-8H2,1H3
InChIKeyVSHZWEJTIWUTAX-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.11
Rot. Bonds2

About 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one

6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one (PubChem CID 158028278) has the molecular formula C21H21ClO6 and a molecular weight of 404.85 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one
PubChem CID158028278
Molecular FormulaC21H21ClO6
Molecular Weight404.85 g/mol
Exact Mass404.10
IUPAC Name6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one
SMILESCOC1(c2c(Cl)c(O)cc3oc(=O)ccc23)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H21ClO6/c1-25-21(18-14-2-3-17(24)26-16(14)9-15(23)19(18)22)20(27-28-21)12-5-10-4-11(7-12)8-13(20)6-10/h2-3,9-13,23H,4-8H2,1H3
InChIKeyVSHZWEJTIWUTAX-UHFFFAOYSA-N
XLogP4.11
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one (CID 158028278) is 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one is COC1(c2c(Cl)c(O)cc3oc(=O)ccc23)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one?
The InChIKey is VSHZWEJTIWUTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO6/c1-25-21(18-14-2-3-17(24)26-16(14)9-15(23)19(18)22)20(27-28-21)12-5-10-4-11(7-12)8-13(20)6-10/h2-3,9-13,23H,4-8H2,1H3.
What are the key properties of 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one?
6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one has a molecular weight of 404.85 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one is sourced from PubChem (CID 158028278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).