[(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C24H34O4 — CID 23727848

IUPAC[(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1C[C@]3(CCC34CCC4)C13CCCC3)OC2=O
InChIInChI=1S/C24H34O4/c1-19(2)20(3)11-14-24(19,28-17(20)25)18(26)27-16-15-23(22(16)9-4-5-10-22)13-12-21(23)7-6-8-21/h16H,4-15H2,1-3H3/t16-,20-,23-,24+/m0/s1
InChIKeyXUXVVYZZZVLGDY-VUTWPIBYSA-N
MW386.53 g/mol
LogP4.93
Rot. Bonds2

About [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 23727848) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID23727848
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1C[C@]3(CCC34CCC4)C13CCCC3)OC2=O
InChIInChI=1S/C24H34O4/c1-19(2)20(3)11-14-24(19,28-17(20)25)18(26)27-16-15-23(22(16)9-4-5-10-22)13-12-21(23)7-6-8-21/h16H,4-15H2,1-3H3/t16-,20-,23-,24+/m0/s1
InChIKeyXUXVVYZZZVLGDY-VUTWPIBYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 6473162
Methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558180
Fluoroester
CID 139104530
(2-Fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118048074
[(1R,2R,4S)-4-ethoxycarbonyl-2,3,3-trimethylcyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10523831
[(1R)-cyclodec-2-yn-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139064761
[(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139090808
[(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139248137
3-([(4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]oxy)butyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 544272
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 2-ethoxycarbonyl-3-oxo-4,7,7-trimethylbutyl ester
CID 558145
4,7,7-Trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid, methoxycarbonylmethyl ester
CID 558184
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, 1-(bromomethyl)heptyl ester
CID 573033

Frequently Asked Questions

What is the IUPAC name of [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 23727848) is [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1C[C@]3(CCC34CCC4)C13CCCC3)OC2=O.
What is the InChIKey of [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is XUXVVYZZZVLGDY-VUTWPIBYSA-N. The full InChI is InChI=1S/C24H34O4/c1-19(2)20(3)11-14-24(19,28-17(20)25)18(26)27-16-15-23(22(16)9-4-5-10-22)13-12-21(23)7-6-8-21/h16H,4-15H2,1-3H3/t16-,20-,23-,24+/m0/s1.
What are the key properties of [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 386.53 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 23727848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).