[(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate

C15H16O5 — CID 18738571

IUPAC[(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate
SMILESCc1cc2c(c(=O)o1)C=C1CCC[C@H](OC=O)[C@]1(C)O2
InChIInChI=1S/C15H16O5/c1-9-6-12-11(14(17)19-9)7-10-4-3-5-13(18-8-16)15(10,2)20-12/h6-8,13H,3-5H2,1-2H3/t13-,15+/m0/s1
InChIKeyZLQXUTGLPIGZDO-DZGCQCFKSA-N
MW276.29 g/mol
LogP2.21
Rot. Bonds2

About [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate

[(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate (PubChem CID 18738571) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate.

Molecular Properties

Compound Name[(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate
PubChem CID18738571
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name[(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate
SMILESCc1cc2c(c(=O)o1)C=C1CCC[C@H](OC=O)[C@]1(C)O2
InChIInChI=1S/C15H16O5/c1-9-6-12-11(14(17)19-9)7-10-4-3-5-13(18-8-16)15(10,2)20-12/h6-8,13H,3-5H2,1-2H3/t13-,15+/m0/s1
InChIKeyZLQXUTGLPIGZDO-DZGCQCFKSA-N
XLogP2.21
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate?
The IUPAC name of [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate (CID 18738571) is [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate.
What is the SMILES notation for [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate?
The canonical SMILES for [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate is Cc1cc2c(c(=O)o1)C=C1CCC[C@H](OC=O)[C@]1(C)O2.
What is the InChIKey of [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate?
The InChIKey is ZLQXUTGLPIGZDO-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H16O5/c1-9-6-12-11(14(17)19-9)7-10-4-3-5-13(18-8-16)15(10,2)20-12/h6-8,13H,3-5H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate?
[(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate has a molecular weight of 276.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,6S)-3,5a-dimethyl-1-oxo-6,7,8,9-tetrahydropyrano[4,3-b]chromen-6-yl] formate is sourced from PubChem (CID 18738571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).