(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate

C23H26O5 — CID 4688181

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc2c(COC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc(=O)oc2c1C
InChIInChI=1S/C23H26O5/c1-13-3-4-18-17(6-19(24)28-20(18)14(13)2)11-27-21(25)22-7-15-5-16(8-22)10-23(26,9-15)12-22/h3-4,6,15-16,26H,5,7-12H2,1-2H3
InChIKeyRGFMFFKORKYRSB-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.78
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 4688181) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
PubChem CID4688181
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc2c(COC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc(=O)oc2c1C
InChIInChI=1S/C23H26O5/c1-13-3-4-18-17(6-19(24)28-20(18)14(13)2)11-27-21(25)22-7-15-5-16(8-22)10-23(26,9-15)12-22/h3-4,6,15-16,26H,5,7-12H2,1-2H3
InChIKeyRGFMFFKORKYRSB-UHFFFAOYSA-N
XLogP3.78
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271046
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843983
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 42903813
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
CID 7867041
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736191
(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8946984
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458966

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate (CID 4688181) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate is Cc1ccc2c(COC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is RGFMFFKORKYRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-13-3-4-18-17(6-19(24)28-20(18)14(13)2)11-27-21(25)22-7-15-5-16(8-22)10-23(26,9-15)12-22/h3-4,6,15-16,26H,5,7-12H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4688181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).