methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate

C12H16O4 — CID 166445400

IUPACmethyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C[C@H]1[C@H](O)CCC2
InChIInChI=1S/C12H16O4/c1-16-11(15)12-5-2-3-10(14)9(12)7-8(13)4-6-12/h4,6,9-10,14H,2-3,5,7H2,1H3/t9-,10+,12+/m0/s1
InChIKeyZHBNPRYADRKAQN-HOSYDEDBSA-N
MW224.26 g/mol
LogP0.84
Rot. Bonds1

About methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate

methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate (PubChem CID 166445400) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
PubChem CID166445400
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C[C@H]1[C@H](O)CCC2
InChIInChI=1S/C12H16O4/c1-16-11(15)12-5-2-3-10(14)9(12)7-8(13)4-6-12/h4,6,9-10,14H,2-3,5,7H2,1H3/t9-,10+,12+/m0/s1
InChIKeyZHBNPRYADRKAQN-HOSYDEDBSA-N
XLogP0.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate with MolForge

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Related Compounds

methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate
CID 45359922
Isodeacetylplectranthone
CID 10708938
Desacetylplectranthone
CID 10780149
13R-hydroxyplatencinic acid methyl ester
CID 45267556
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate
CID 85240216
methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
CID 54584046
(4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 11148221
(1S,3S,4aS,10aR)-3-hydroxy-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 49848339
(12Beta)-hydroxyplatencinic acid methyl ester
CID 52937574
13-Hydroxyplatencinic acid methyl ester
CID 70697946
13-Hydroxyplatencinic Acid
CID 139583801
methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate
CID 162845835

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate (CID 166445400) is methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate is COC(=O)[C@]12C=CC(=O)C[C@H]1[C@H](O)CCC2.
What is the InChIKey of methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate?
The InChIKey is ZHBNPRYADRKAQN-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H16O4/c1-16-11(15)12-5-2-3-10(14)9(12)7-8(13)4-6-12/h4,6,9-10,14H,2-3,5,7H2,1H3/t9-,10+,12+/m0/s1.
What are the key properties of methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate?
methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 166445400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).