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

C22H24O5 — CID 3491815

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc2c(COC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C22H24O5/c1-13-2-3-17-16(6-19(23)27-18(17)4-13)11-26-20(24)21-7-14-5-15(8-21)10-22(25,9-14)12-21/h2-4,6,14-15,25H,5,7-12H2,1H3
InChIKeyBUUGTUNYZMTIDI-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.48
Rot. Bonds3

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

(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 3491815) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
PubChem CID3491815
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc2c(COC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C22H24O5/c1-13-2-3-17-16(6-19(23)27-18(17)4-13)11-26-20(24)21-7-14-5-15(8-21)10-22(25,9-14)12-21/h2-4,6,14-15,25H,5,7-12H2,1H3
InChIKeyBUUGTUNYZMTIDI-UHFFFAOYSA-N
XLogP3.48
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.48
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-acetamidoadamantane-1-carboxylate
CID 42903813
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 4688181
(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271046
(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
CID 7867041
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843983
(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2453151
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
CID 7514478
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7681283
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888752
(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8946984

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate (CID 3491815) is (7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate is Cc1ccc2c(COC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is BUUGTUNYZMTIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-13-2-3-17-16(6-19(23)27-18(17)4-13)11-26-20(24)21-7-14-5-15(8-21)10-22(25,9-14)12-21/h2-4,6,14-15,25H,5,7-12H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3491815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).