methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate

C16H24O6 — CID 14565753

IUPACmethyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)[C@@]1(C=O)OO
InChIInChI=1S/C16H24O6/c1-10-5-7-14(12(3)15(19)21-4)16(9-17,22-20)13(10)8-6-11(2)18/h9-10,13-14,20H,3,5-8H2,1-2,4H3/t10-,13+,14+,16-/m1/s1
InChIKeyVNISZCUVGFBDJQ-MRFFXNKRSA-N
MW312.36 g/mol
LogP2.17
Rot. Bonds7

About methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate

methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate (PubChem CID 14565753) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
PubChem CID14565753
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namemethyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)[C@@]1(C=O)OO
InChIInChI=1S/C16H24O6/c1-10-5-7-14(12(3)15(19)21-4)16(9-17,22-20)13(10)8-6-11(2)18/h9-10,13-14,20H,3,5-8H2,1-2,4H3/t10-,13+,14+,16-/m1/s1
InChIKeyVNISZCUVGFBDJQ-MRFFXNKRSA-N
XLogP2.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate
CID 14565755
methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 14562411
(1R,2S,3R)-1-hydroperoxy-3-methyl-6-(3-oxobut-1-en-2-yl)-2-(3-oxobutyl)cyclohexane-1-carbaldehyde
CID 58759104
methyl 2-[(3S,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate
CID 101693526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate (CID 14565753) is methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)[C@@]1(C=O)OO.
What is the InChIKey of methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
The InChIKey is VNISZCUVGFBDJQ-MRFFXNKRSA-N. The full InChI is InChI=1S/C16H24O6/c1-10-5-7-14(12(3)15(19)21-4)16(9-17,22-20)13(10)8-6-11(2)18/h9-10,13-14,20H,3,5-8H2,1-2,4H3/t10-,13+,14+,16-/m1/s1.
What are the key properties of methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate has a molecular weight of 312.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 14565753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).