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

C18H30O7S — CID 45037075

IUPAC6-[[(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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CSCCCCCC(=O)O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H30O7S/c1-17(2)22-13-11(10-26-9-7-5-6-8-12(19)20)21-16-15(14(13)23-17)24-18(3,4)25-16/h11,13-16H,5-10H2,1-4H3,(H,19,20)/t11-,13+,14+,15-,16-/m1/s1
InChIKeyPFGOLRRELIQGFP-DZQJYWQESA-N
MW390.50 g/mol
LogP2.76
Rot. Bonds8

About 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

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 (PubChem CID 45037075) has the molecular formula C18H30O7S and a molecular weight of 390.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID45037075
Molecular FormulaC18H30O7S
Molecular Weight390.50 g/mol
Exact Mass390.17
IUPAC Name6-[[(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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CSCCCCCC(=O)O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H30O7S/c1-17(2)22-13-11(10-26-9-7-5-6-8-12(19)20)21-16-15(14(13)23-17)24-18(3,4)25-16/h11,13-16H,5-10H2,1-4H3,(H,19,20)/t11-,13+,14+,15-,16-/m1/s1
InChIKeyPFGOLRRELIQGFP-DZQJYWQESA-N
XLogP2.76
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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] hexanoate
CID 44607426
S-[[(2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 59721127
S-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 87695511
S-[[(2R,6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 89270996
[(2S,3S,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate
CID 10676156
[(2R,3R,4S,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate
CID 10699853
[(2R,3R,4S,5R,6R)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate
CID 10747232
[(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate
CID 10792756
[(2R,3S,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-ethylsulfanyl-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]hexyl] acetate
CID 10930494
[(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
S-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 45037069
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CSCCCCCC(=O)O)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is PFGOLRRELIQGFP-DZQJYWQESA-N. The full InChI is InChI=1S/C18H30O7S/c1-17(2)22-13-11(10-26-9-7-5-6-8-12(19)20)21-16-15(14(13)23-17)24-18(3,4)25-16/h11,13-16H,5-10H2,1-4H3,(H,19,20)/t11-,13+,14+,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 390.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45037075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).