(3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one

C15H16O4 — CID 23260350

IUPAC(3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one
SMILESCCO[C@@H]1C[C@@H]2Oc3ccc(C)cc3C(=O)C2=CO1
InChIInChI=1S/C15H16O4/c1-3-17-14-7-13-11(8-18-14)15(16)10-6-9(2)4-5-12(10)19-13/h4-6,8,13-14H,3,7H2,1-2H3/t13-,14-/m0/s1
InChIKeyAMDLULJARDDXGR-KBPBESRZSA-N
MW260.29 g/mol
LogP2.61
Rot. Bonds2

About (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one

(3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one (PubChem CID 23260350) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one.

Molecular Properties

Compound Name(3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one
PubChem CID23260350
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one
SMILESCCO[C@@H]1C[C@@H]2Oc3ccc(C)cc3C(=O)C2=CO1
InChIInChI=1S/C15H16O4/c1-3-17-14-7-13-11(8-18-14)15(16)10-6-9(2)4-5-12(10)19-13/h4-6,8,13-14H,3,7H2,1-2H3/t13-,14-/m0/s1
InChIKeyAMDLULJARDDXGR-KBPBESRZSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one?
The IUPAC name of (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one (CID 23260350) is (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one.
What is the SMILES notation for (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one?
The canonical SMILES for (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one is CCO[C@@H]1C[C@@H]2Oc3ccc(C)cc3C(=O)C2=CO1.
What is the InChIKey of (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one?
The InChIKey is AMDLULJARDDXGR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-17-14-7-13-11(8-18-14)15(16)10-6-9(2)4-5-12(10)19-13/h4-6,8,13-14H,3,7H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one?
(3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one has a molecular weight of 260.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS)-3-ethoxy-8-methyl-4,4a-dihydro-3H-pyrano[4,3-b]chromen-10-one is sourced from PubChem (CID 23260350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).