(4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one

C14H15BrO4 — CID 67609604

IUPAC(4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one
SMILESCOCC1CC[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O1
InChIInChI=1S/C14H15BrO4/c1-17-7-9-3-5-12-14(18-9)13(16)10-6-8(15)2-4-11(10)19-12/h2,4,6,9,12,14H,3,5,7H2,1H3/t9?,12-,14-/m0/s1
InChIKeyQKLXPKVUXLUOMN-AHHPIPEASA-N
MW327.17 g/mol
LogP2.59
Rot. Bonds2

About (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one

(4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one (PubChem CID 67609604) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one.

Molecular Properties

Compound Name(4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one
PubChem CID67609604
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name(4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one
SMILESCOCC1CC[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O1
InChIInChI=1S/C14H15BrO4/c1-17-7-9-3-5-12-14(18-9)13(16)10-6-8(15)2-4-11(10)19-12/h2,4,6,9,12,14H,3,5,7H2,1H3/t9?,12-,14-/m0/s1
InChIKeyQKLXPKVUXLUOMN-AHHPIPEASA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one?
The IUPAC name of (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one (CID 67609604) is (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one.
What is the SMILES notation for (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one?
The canonical SMILES for (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one is COCC1CC[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O1.
What is the InChIKey of (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one?
The InChIKey is QKLXPKVUXLUOMN-AHHPIPEASA-N. The full InChI is InChI=1S/C14H15BrO4/c1-17-7-9-3-5-12-14(18-9)13(16)10-6-8(15)2-4-11(10)19-12/h2,4,6,9,12,14H,3,5,7H2,1H3/t9?,12-,14-/m0/s1.
What are the key properties of (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one?
(4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one has a molecular weight of 327.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-8-bromo-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromen-10-one is sourced from PubChem (CID 67609604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).