methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate

C16H20O6 — CID 163789288

IUPACmethyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H](C1=O)[C@](C)(O)C(=O)[C@@H]1O[C@@H]12
InChIInChI=1S/C16H20O6/c1-7(14(19)21-4)8-5-6-15(2)11(9(8)17)16(3,20)12(18)10-13(15)22-10/h8,10-11,13,20H,1,5-6H2,2-4H3/t8-,10-,11+,13-,15+,16-/m0/s1
InChIKeyMVHJWSZNKSGXCX-ZQAXNYRKSA-N
MW308.33 g/mol
LogP0.42
Rot. Bonds2

About methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate

methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate (PubChem CID 163789288) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate
PubChem CID163789288
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H](C1=O)[C@](C)(O)C(=O)[C@@H]1O[C@@H]12
InChIInChI=1S/C16H20O6/c1-7(14(19)21-4)8-5-6-15(2)11(9(8)17)16(3,20)12(18)10-13(15)22-10/h8,10-11,13,20H,1,5-6H2,2-4H3/t8-,10-,11+,13-,15+,16-/m0/s1
InChIKeyMVHJWSZNKSGXCX-ZQAXNYRKSA-N
XLogP0.42
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(3S,3aS,6S,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 11161755
methyl 2-(4-oxoazetidin-2-yl)prop-2-enoate
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cyclopropanone;methyl 2-methylprop-2-enoate
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ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91494272
[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate
CID 162996528
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
1,3-dioxolan-2-one;methyl 2-methylprop-2-enoate;prop-1-ene
CID 174975222
methyl 2-methylprop-2-enoate;oxiran-2-ol
CID 174515901
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
CID 163066280
methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate
CID 102585617
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CID 174469103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate (CID 163789288) is methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H](C1=O)[C@](C)(O)C(=O)[C@@H]1O[C@@H]12.
What is the InChIKey of methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate?
The InChIKey is MVHJWSZNKSGXCX-ZQAXNYRKSA-N. The full InChI is InChI=1S/C16H20O6/c1-7(14(19)21-4)8-5-6-15(2)11(9(8)17)16(3,20)12(18)10-13(15)22-10/h8,10-11,13,20H,1,5-6H2,2-4H3/t8-,10-,11+,13-,15+,16-/m0/s1.
What are the key properties of methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate?
methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate has a molecular weight of 308.33 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate is sourced from PubChem (CID 163789288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).