3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal

C23H34O7 — CID 167263598

IUPAC3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal
SMILESC=C1CC(CCC=O)O[C@H](CC2OC3CC4OC(C)(C)OCC4OC3CC2O)C1=C
InChIInChI=1S/C23H34O7/c1-13-8-15(6-5-7-24)27-17(14(13)2)10-18-16(25)9-19-20(28-18)11-21-22(29-19)12-26-23(3,4)30-21/h7,15-22,25H,1-2,5-6,8-12H2,3-4H3/t15?,16?,17-,18?,19?,20?,21?,22?/m1/s1
InChIKeyJSQBEMUGILOPJY-YJWJCOGNSA-N
MW422.52 g/mol
LogP2.45
Rot. Bonds5

About 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal

3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal (PubChem CID 167263598) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal.

Molecular Properties

Compound Name3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal
PubChem CID167263598
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal
SMILESC=C1CC(CCC=O)O[C@H](CC2OC3CC4OC(C)(C)OCC4OC3CC2O)C1=C
InChIInChI=1S/C23H34O7/c1-13-8-15(6-5-7-24)27-17(14(13)2)10-18-16(25)9-19-20(28-18)11-21-22(29-19)12-26-23(3,4)30-21/h7,15-22,25H,1-2,5-6,8-12H2,3-4H3/t15?,16?,17-,18?,19?,20?,21?,22?/m1/s1
InChIKeyJSQBEMUGILOPJY-YJWJCOGNSA-N
XLogP2.45
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal with MolForge

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Related Compounds

methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate
CID 137402133
(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 101048529
3-[(2S,4R,6S)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
CID 130359020
3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
CID 130313443
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyloxirane-2-carbaldehyde
CID 130035501
methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate
CID 11111448
3-(5-methyl-4-methylideneoxolan-2-yl)propanal
CID 18716214
2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142006736
2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one
CID 158885902
3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal
CID 15108805
[6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 161283620
(1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane
CID 122231149

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal?
The IUPAC name of 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal (CID 167263598) is 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal.
What is the SMILES notation for 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal?
The canonical SMILES for 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal is C=C1CC(CCC=O)O[C@H](CC2OC3CC4OC(C)(C)OCC4OC3CC2O)C1=C.
What is the InChIKey of 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal?
The InChIKey is JSQBEMUGILOPJY-YJWJCOGNSA-N. The full InChI is InChI=1S/C23H34O7/c1-13-8-15(6-5-7-24)27-17(14(13)2)10-18-16(25)9-19-20(28-18)11-21-22(29-19)12-26-23(3,4)30-21/h7,15-22,25H,1-2,5-6,8-12H2,3-4H3/t15?,16?,17-,18?,19?,20?,21?,22?/m1/s1.
What are the key properties of 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal?
3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal has a molecular weight of 422.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal is sourced from PubChem (CID 167263598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).