1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine

C28H41NO5 — CID 130279416

IUPAC1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine
SMILESCC1C23O[C@H](Oc4ccc(CN5CCCC5)cc4)[C@H](C)[C@@H]4CC[C@@H](C)[C@H](CC[C@@](C)(OO)O2)[C@@]143
InChIInChI=1S/C28H41NO5/c1-18-7-12-24-19(2)25(31-22-10-8-21(9-11-22)17-29-15-5-6-16-29)32-28-20(3)27(24,28)23(18)13-14-26(4,33-28)34-30/h8-11,18-20,23-25,30H,5-7,12-17H2,1-4H3/t18-,19-,20?,23+,24+,25+,26-,27+,28?/m1/s1
InChIKeyQMXQDPPSZOQQQJ-WTRXZUBZSA-N
MW471.64 g/mol
LogP5.66
Rot. Bonds5

About 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine

1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine (PubChem CID 130279416) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine
PubChem CID130279416
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine
SMILESCC1C23O[C@H](Oc4ccc(CN5CCCC5)cc4)[C@H](C)[C@@H]4CC[C@@H](C)[C@H](CC[C@@](C)(OO)O2)[C@@]143
InChIInChI=1S/C28H41NO5/c1-18-7-12-24-19(2)25(31-22-10-8-21(9-11-22)17-29-15-5-6-16-29)32-28-20(3)27(24,28)23(18)13-14-26(4,33-28)34-30/h8-11,18-20,23-25,30H,5-7,12-17H2,1-4H3/t18-,19-,20?,23+,24+,25+,26-,27+,28?/m1/s1
InChIKeyQMXQDPPSZOQQQJ-WTRXZUBZSA-N
XLogP5.66
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine with MolForge

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Related Compounds

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CID 72944606
1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine
CID 10600486
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CID 140718359
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1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone
CID 72944494
(1R,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine (CID 130279416) is 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine is CC1C23O[C@H](Oc4ccc(CN5CCCC5)cc4)[C@H](C)[C@@H]4CC[C@@H](C)[C@H](CC[C@@](C)(OO)O2)[C@@]143.
What is the InChIKey of 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine?
The InChIKey is QMXQDPPSZOQQQJ-WTRXZUBZSA-N. The full InChI is InChI=1S/C28H41NO5/c1-18-7-12-24-19(2)25(31-22-10-8-21(9-11-22)17-29-15-5-6-16-29)32-28-20(3)27(24,28)23(18)13-14-26(4,33-28)34-30/h8-11,18-20,23-25,30H,5-7,12-17H2,1-4H3/t18-,19-,20?,23+,24+,25+,26-,27+,28?/m1/s1.
What are the key properties of 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine?
1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine has a molecular weight of 471.64 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(3S,4R,5S,8R,9S,12R,14R,15S)-12-hydroperoxy-4,8,12,14-tetramethyl-2,13-dioxatetracyclo[7.4.2.01,15.05,15]pentadecan-3-yl]oxy]phenyl]methyl]pyrrolidine is sourced from PubChem (CID 130279416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).