methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate

C16H20O4 — CID 162940931

IUPACmethyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CCC(C)=C2C(=O)C=C(C)[C@@]2(O)C1
InChIInChI=1S/C16H20O4/c1-9-5-6-12(11(3)15(18)20-4)8-16(19)10(2)7-13(17)14(9)16/h7,12,19H,3,5-6,8H2,1-2,4H3/t12-,16+/m1/s1
InChIKeyLYUNLVGDPZGFCA-WBMJQRKESA-N
MW276.33 g/mol
LogP2.09
Rot. Bonds2

About methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate

methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate (PubChem CID 162940931) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate
PubChem CID162940931
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CCC(C)=C2C(=O)C=C(C)[C@@]2(O)C1
InChIInChI=1S/C16H20O4/c1-9-5-6-12(11(3)15(18)20-4)8-16(19)10(2)7-13(17)14(9)16/h7,12,19H,3,5-6,8H2,1-2,4H3/t12-,16+/m1/s1
InChIKeyLYUNLVGDPZGFCA-WBMJQRKESA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-(3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl)prop-2-enoate
CID 162940930
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453
methyl 2-(6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl)prop-2-enoate
CID 163055633
6-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatetracyclo[11.2.2.01,14.06,10]heptadeca-7,10-diene-9,16-dione
CID 74051741
methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 14355629
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
methyl 2-[(3aR,5R,8aR)-8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate
CID 71682998
methyl 2-[(2R,4aR,8aS)-8a-hydroperoxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 162856359
methyl 2-(4-oxoazetidin-2-yl)prop-2-enoate
CID 54242432
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
CID 162816855
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate (CID 162940931) is methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CCC(C)=C2C(=O)C=C(C)[C@@]2(O)C1.
What is the InChIKey of methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate?
The InChIKey is LYUNLVGDPZGFCA-WBMJQRKESA-N. The full InChI is InChI=1S/C16H20O4/c1-9-5-6-12(11(3)15(18)20-4)8-16(19)10(2)7-13(17)14(9)16/h7,12,19H,3,5-6,8H2,1-2,4H3/t12-,16+/m1/s1.
What are the key properties of methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate?
methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,5R)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate is sourced from PubChem (CID 162940931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).