(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C24H28O7 — CID 46906440

IUPAC(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(=O)oc2c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12
InChIInChI=1S/C24H28O7/c1-13(2)29-17-8-7-15-14(3)11-18(25)30-19(15)16(17)12-28-21(27)24-10-9-23(6,20(26)31-24)22(24,4)5/h7-8,11,13H,9-10,12H2,1-6H3/t23-,24+/m0/s1
InChIKeyNLRNOYPCUNPCPZ-BJKOFHAPSA-N
MW428.48 g/mol
LogP4.05
Rot. Bonds5

About (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 46906440) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID46906440
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(=O)oc2c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12
InChIInChI=1S/C24H28O7/c1-13(2)29-17-8-7-15-14(3)11-18(25)30-19(15)16(17)12-28-21(27)24-10-9-23(6,20(26)31-24)22(24,4)5/h7-8,11,13H,9-10,12H2,1-6H3/t23-,24+/m0/s1
InChIKeyNLRNOYPCUNPCPZ-BJKOFHAPSA-N
XLogP4.05
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 46906440) is (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is Cc1cc(=O)oc2c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12.
What is the InChIKey of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NLRNOYPCUNPCPZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H28O7/c1-13(2)29-17-8-7-15-14(3)11-18(25)30-19(15)16(17)12-28-21(27)24-10-9-23(6,20(26)31-24)22(24,4)5/h7-8,11,13H,9-10,12H2,1-6H3/t23-,24+/m0/s1.
What are the key properties of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 428.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 46906440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).