(5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione

C14H14O4 — CID 10729084

IUPAC(5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione
SMILESCc1cc2c(c(=O)o1)C=C1CCCC(=O)[C@@]1(C)O2
InChIInChI=1S/C14H14O4/c1-8-6-11-10(13(16)17-8)7-9-4-3-5-12(15)14(9,2)18-11/h6-7H,3-5H2,1-2H3/t14-/m0/s1
InChIKeyXQPRPMXRBFVOFM-AWEZNQCLSA-N
MW246.26 g/mol
LogP2.24
Rot. Bonds

About (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione

(5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione (PubChem CID 10729084) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione.

Molecular Properties

Compound Name(5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione
PubChem CID10729084
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione
SMILESCc1cc2c(c(=O)o1)C=C1CCCC(=O)[C@@]1(C)O2
InChIInChI=1S/C14H14O4/c1-8-6-11-10(13(16)17-8)7-9-4-3-5-12(15)14(9,2)18-11/h6-7H,3-5H2,1-2H3/t14-/m0/s1
InChIKeyXQPRPMXRBFVOFM-AWEZNQCLSA-N
XLogP2.24
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione with MolForge

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Related Compounds

Chrysodine
CID 6450305
3,5a-Dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one
CID 44431109
[(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 169491863
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate
CID 16759496
(3-Hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
CID 3085009
6-Methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one
CID 13188000
3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione
CID 22466507
Methyl 8-oxo-1,2,7,9-tetrahydroxanthene-1-carboxylate
CID 145849952
2,3,4,6-Tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione
CID 176639770
[(7R)-3-[(3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 162898615
[(7R)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 162898616

Frequently Asked Questions

What is the IUPAC name of (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione?
The IUPAC name of (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione (CID 10729084) is (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione.
What is the SMILES notation for (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione?
The canonical SMILES for (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione is Cc1cc2c(c(=O)o1)C=C1CCCC(=O)[C@@]1(C)O2.
What is the InChIKey of (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione?
The InChIKey is XQPRPMXRBFVOFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14O4/c1-8-6-11-10(13(16)17-8)7-9-4-3-5-12(15)14(9,2)18-11/h6-7H,3-5H2,1-2H3/t14-/m0/s1.
What are the key properties of (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione?
(5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione has a molecular weight of 246.26 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione is sourced from PubChem (CID 10729084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).