(4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione

C10H12O3 — CID 56633438

IUPAC(4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione
SMILESCC1=C[C@@H]2CCC(=O)C[C@H]2C(=O)O1
InChIInChI=1S/C10H12O3/c1-6-4-7-2-3-8(11)5-9(7)10(12)13-6/h4,7,9H,2-3,5H2,1H3/t7-,9+/m0/s1
InChIKeyHBCWGNRJNOIUMZ-IONNQARKSA-N
MW180.20 g/mol
LogP1.43
Rot. Bonds

About (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione

(4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione (PubChem CID 56633438) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione.

Molecular Properties

Compound Name(4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione
PubChem CID56633438
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione
SMILESCC1=C[C@@H]2CCC(=O)C[C@H]2C(=O)O1
InChIInChI=1S/C10H12O3/c1-6-4-7-2-3-8(11)5-9(7)10(12)13-6/h4,7,9H,2-3,5H2,1H3/t7-,9+/m0/s1
InChIKeyHBCWGNRJNOIUMZ-IONNQARKSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hexahydrochromenone
CID 10796931
Dioxo-tetrahydrochroman
CID 129673260
ethyl 3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 359289
Cyclohexen-1-yl cyclohexanecarboxylate
CID 18622426
Octahydronaphtho(2,3-b)furan-2(4h)-one
CID 129817906
methyl (4aS,5S,8aR)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate
CID 134889223
methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate
CID 134900824
(4aR,8aS)-6-methoxy-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 134922361
ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 10514839
methyl (2S,4aR,8aR)-8-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 21597834
methyl (2R,4aR,8aR)-8-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 21597835
methyl (2S,4aS,8aR)-8-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 21597836

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione?
The IUPAC name of (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione (CID 56633438) is (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione.
What is the SMILES notation for (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione?
The canonical SMILES for (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione is CC1=C[C@@H]2CCC(=O)C[C@H]2C(=O)O1.
What is the InChIKey of (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione?
The InChIKey is HBCWGNRJNOIUMZ-IONNQARKSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-4-7-2-3-8(11)5-9(7)10(12)13-6/h4,7,9H,2-3,5H2,1H3/t7-,9+/m0/s1.
What are the key properties of (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione?
(4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione has a molecular weight of 180.20 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-3-methyl-5,6,8,8a-tetrahydro-4aH-isochromene-1,7-dione is sourced from PubChem (CID 56633438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).