(1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane

C18H24O4 — CID 10990350

IUPAC(1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane
SMILESC=C(C)CCOO[C@@]1(c2ccccc2)[C@@H]2CC[C@@H](C2)[C@H]1OO
InChIInChI=1S/C18H24O4/c1-13(2)10-11-20-22-18(15-6-4-3-5-7-15)16-9-8-14(12-16)17(18)21-19/h3-7,14,16-17,19H,1,8-12H2,2H3/t14-,16+,17+,18-/m0/s1
InChIKeyDMIWKDTYACPRNG-HPBDAGMYSA-N
MW304.39 g/mol
LogP4.08
Rot. Bonds7

About (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane

(1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane (PubChem CID 10990350) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane
PubChem CID10990350
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane
SMILESC=C(C)CCOO[C@@]1(c2ccccc2)[C@@H]2CC[C@@H](C2)[C@H]1OO
InChIInChI=1S/C18H24O4/c1-13(2)10-11-20-22-18(15-6-4-3-5-7-15)16-9-8-14(12-16)17(18)21-19/h3-7,14,16-17,19H,1,8-12H2,2H3/t14-,16+,17+,18-/m0/s1
InChIKeyDMIWKDTYACPRNG-HPBDAGMYSA-N
XLogP4.08
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylspiro[3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane-5,1'-cyclohexane]
CID 44301463
5-(Iodomethyl)-5-methyl-8-phenyl-3,4,7-trioxatricyclo[7.2.1.02,8]dodecane
CID 5242414
2-Phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane
CID 10378731
5-Cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
CID 44301415
5-(4-Fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
CID 44301426
7-(Iodomethyl)-7-methyl-2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane
CID 44301449
5-(Iodomethyl)-5-methyl-9-phenyl-3,4,8-trioxatricyclo[8.2.1.02,9]tridecane
CID 44301455
5-(1-Methylcyclopentyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
CID 44301767
2,5-Diphenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
CID 44301414
(1R,2R,5S,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
CID 134928261
(1R,2R,5R,8R,9S)-5-(4-fluorophenyl)-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
CID 134928799
(1R,2R,5S,8R,9S)-2,5-diphenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
CID 10543969

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane (CID 10990350) is (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane is C=C(C)CCOO[C@@]1(c2ccccc2)[C@@H]2CC[C@@H](C2)[C@H]1OO.
What is the InChIKey of (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane?
The InChIKey is DMIWKDTYACPRNG-HPBDAGMYSA-N. The full InChI is InChI=1S/C18H24O4/c1-13(2)10-11-20-22-18(15-6-4-3-5-7-15)16-9-8-14(12-16)17(18)21-19/h3-7,14,16-17,19H,1,8-12H2,2H3/t14-,16+,17+,18-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane?
(1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane has a molecular weight of 304.39 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-hydroperoxy-2-(3-methylbut-3-enylperoxy)-2-phenylbicyclo[2.2.1]heptane is sourced from PubChem (CID 10990350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).