(5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

C13H14O3 — CID 34179329

IUPAC(5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CCCC[C@@H]1O2
InChIInChI=1S/C13H14O3/c1-8-6-12-10(13(14)15-8)7-9-4-2-3-5-11(9)16-12/h6-7,11H,2-5H2,1H3/t11-/m0/s1
InChIKeyOOEUMXVXNXRROJ-NSHDSACASA-N
MW218.25 g/mol
LogP2.67
Rot. Bonds

About (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

(5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 34179329) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID34179329
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CCCC[C@@H]1O2
InChIInChI=1S/C13H14O3/c1-8-6-12-10(13(14)15-8)7-9-4-2-3-5-11(9)16-12/h6-7,11H,2-5H2,1H3/t11-/m0/s1
InChIKeyOOEUMXVXNXRROJ-NSHDSACASA-N
XLogP2.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 34179329) is (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is Cc1cc2c(c(=O)o1)C=C1CCCC[C@@H]1O2.
What is the InChIKey of (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is OOEUMXVXNXRROJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H14O3/c1-8-6-12-10(13(14)15-8)7-9-4-2-3-5-11(9)16-12/h6-7,11H,2-5H2,1H3/t11-/m0/s1.
What are the key properties of (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 34179329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).