12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid

C24H42O7S — CID 45037076

IUPAC12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CSCCCCCCCCCCCC(=O)O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H42O7S/c1-23(2)28-19-17(27-22-21(20(19)29-23)30-24(3,4)31-22)16-32-15-13-11-9-7-5-6-8-10-12-14-18(25)26/h17,19-22H,5-16H2,1-4H3,(H,25,26)/t17-,19+,20+,21-,22-/m1/s1
InChIKeyPALUSDTZTDUXIB-WHCFWRGISA-N
MW474.66 g/mol
LogP5.10
Rot. Bonds14

About 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid

12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid (PubChem CID 45037076) has the molecular formula C24H42O7S and a molecular weight of 474.66 g/mol. Its IUPAC name is 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid.

Molecular Properties

Compound Name12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid
PubChem CID45037076
Molecular FormulaC24H42O7S
Molecular Weight474.66 g/mol
Exact Mass474.27
IUPAC Name12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CSCCCCCCCCCCCC(=O)O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H42O7S/c1-23(2)28-19-17(27-22-21(20(19)29-23)30-24(3,4)31-22)16-32-15-13-11-9-7-5-6-8-10-12-14-18(25)26/h17,19-22H,5-16H2,1-4H3,(H,25,26)/t17-,19+,20+,21-,22-/m1/s1
InChIKeyPALUSDTZTDUXIB-WHCFWRGISA-N
XLogP5.10
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate
CID 44607250
[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate
CID 44607251
actinium;methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate
CID 59934642
actinium;methyl 9-[(2R,5S)-6-ethyl-3,4-dihydroxy-5-[(5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate
CID 161104341
methyl 9-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]oxynonanoate
CID 10951545
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate
CID 11006811
6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]hexanoic acid
CID 45037075
methyl 9-[(2R,5R)-6-ethyl-3,4-dihydroxy-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxan-2-yl]oxynonanoate
CID 59934643
[2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 71497124
[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate
CID 102300638
[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate
CID 102300640
[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate
CID 102300641

Frequently Asked Questions

What is the IUPAC name of 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid?
The IUPAC name of 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid (CID 45037076) is 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid.
What is the SMILES notation for 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid?
The canonical SMILES for 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CSCCCCCCCCCCCC(=O)O)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid?
The InChIKey is PALUSDTZTDUXIB-WHCFWRGISA-N. The full InChI is InChI=1S/C24H42O7S/c1-23(2)28-19-17(27-22-21(20(19)29-23)30-24(3,4)31-22)16-32-15-13-11-9-7-5-6-8-10-12-14-18(25)26/h17,19-22H,5-16H2,1-4H3,(H,25,26)/t17-,19+,20+,21-,22-/m1/s1.
What are the key properties of 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid?
12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid has a molecular weight of 474.66 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]dodecanoic acid is sourced from PubChem (CID 45037076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).