[4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate

C23H34O8 — CID 143916971

IUPAC[4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate
SMILESC=C(C)C(=O)OC1CCC(C2=CC3CC(OC(=O)C(=C)C)CCC3OC2=O)CC1.O.O
InChIInChI=1S/C23H30O6.2H2O/c1-13(2)21(24)27-17-7-5-15(6-8-17)19-12-16-11-18(28-22(25)14(3)4)9-10-20(16)29-23(19)26;;/h12,15-18,20H,1,3,5-11H2,2,4H3;2*1H2
InChIKeyPRRHZRIDPSPGNK-UHFFFAOYSA-N
MW438.52 g/mol
LogP2.15
Rot. Bonds5

About [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate

[4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate (PubChem CID 143916971) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate.

Molecular Properties

Compound Name[4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate
PubChem CID143916971
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name[4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate
SMILESC=C(C)C(=O)OC1CCC(C2=CC3CC(OC(=O)C(=C)C)CCC3OC2=O)CC1.O.O
InChIInChI=1S/C23H30O6.2H2O/c1-13(2)21(24)27-17-7-5-15(6-8-17)19-12-16-11-18(28-22(25)14(3)4)9-10-20(16)29-23(19)26;;/h12,15-18,20H,1,3,5-11H2,2,4H3;2*1H2
InChIKeyPRRHZRIDPSPGNK-UHFFFAOYSA-N
XLogP2.15
TPSA141.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate with MolForge

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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate
CID 23108332
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
[4-(4-propylphenyl)cyclohexyl] 2-methylprop-2-enoate
CID 122470150
[3-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 141303889
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
8-azabicyclo[3.2.1]octan-3-yl 2-methylprop-2-enoate
CID 164845118
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722
[3-(methanesulfonamido)cyclopentyl] 2-methylprop-2-enoate
CID 58980511
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate?
The IUPAC name of [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate (CID 143916971) is [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate.
What is the SMILES notation for [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate?
The canonical SMILES for [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate is C=C(C)C(=O)OC1CCC(C2=CC3CC(OC(=O)C(=C)C)CCC3OC2=O)CC1.O.O.
What is the InChIKey of [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate?
The InChIKey is PRRHZRIDPSPGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6.2H2O/c1-13(2)21(24)27-17-7-5-15(6-8-17)19-12-16-11-18(28-22(25)14(3)4)9-10-20(16)29-23(19)26;;/h12,15-18,20H,1,3,5-11H2,2,4H3;2*1H2.
What are the key properties of [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate?
[4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate has a molecular weight of 438.52 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate is sourced from PubChem (CID 143916971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).