methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate

C17H24O5 — CID 162680217

IUPACmethyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate
SMILESCCCCCc1cc2c(c(O)c1C(=O)OOC)C(C)CCO2
InChIInChI=1S/C17H24O5/c1-4-5-6-7-12-10-13-14(11(2)8-9-21-13)16(18)15(12)17(19)22-20-3/h10-11,18H,4-9H2,1-3H3
InChIKeyUNAASRBKSZFIKS-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.73
Rot. Bonds6

About methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate

methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate (PubChem CID 162680217) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate
PubChem CID162680217
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate
SMILESCCCCCc1cc2c(c(O)c1C(=O)OOC)C(C)CCO2
InChIInChI=1S/C17H24O5/c1-4-5-6-7-12-10-13-14(11(2)8-9-21-13)16(18)15(12)17(19)22-20-3/h10-11,18H,4-9H2,1-3H3
InChIKeyUNAASRBKSZFIKS-UHFFFAOYSA-N
XLogP3.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 165154604
(1R,12S,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 129105813
2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 118465383
1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone
CID 130436947
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 74336895
2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 129189725
(6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
CID 122180088

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate?
The IUPAC name of methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate (CID 162680217) is methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate.
What is the SMILES notation for methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate?
The canonical SMILES for methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate is CCCCCc1cc2c(c(O)c1C(=O)OOC)C(C)CCO2.
What is the InChIKey of methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate?
The InChIKey is UNAASRBKSZFIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-5-6-7-12-10-13-14(11(2)8-9-21-13)16(18)15(12)17(19)22-20-3/h10-11,18H,4-9H2,1-3H3.
What are the key properties of methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate?
methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate has a molecular weight of 308.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate is sourced from PubChem (CID 162680217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).