[(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate

C28H44O5S2 — CID 134942522

IUPAC[(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate
SMILESCCC[C@@H](C[C@H](C[C@H](C)C[C@@H](O)CC1(C/C=C\CO)SCCCS1)OC)OC(=O)c1ccccc1
InChIInChI=1S/C28H44O5S2/c1-4-11-25(33-27(31)23-12-6-5-7-13-23)20-26(32-3)19-22(2)18-24(30)21-28(14-8-9-15-29)34-16-10-17-35-28/h5-9,12-13,22,24-26,29-30H,4,10-11,14-21H2,1-3H3/b9-8-/t22-,24-,25+,26+/m1/s1
InChIKeyRJRQLJUKVZPBKS-LQCYNQRFSA-N
MW524.79 g/mol
LogP6.09
Rot. Bonds16

About [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate

[(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate (PubChem CID 134942522) has the molecular formula C28H44O5S2 and a molecular weight of 524.79 g/mol. Its IUPAC name is [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate.

Molecular Properties

Compound Name[(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate
PubChem CID134942522
Molecular FormulaC28H44O5S2
Molecular Weight524.79 g/mol
Exact Mass524.26
IUPAC Name[(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate
SMILESCCC[C@@H](C[C@H](C[C@H](C)C[C@@H](O)CC1(C/C=C\CO)SCCCS1)OC)OC(=O)c1ccccc1
InChIInChI=1S/C28H44O5S2/c1-4-11-25(33-27(31)23-12-6-5-7-13-23)20-26(32-3)19-22(2)18-24(30)21-28(14-8-9-15-29)34-16-10-17-35-28/h5-9,12-13,22,24-26,29-30H,4,10-11,14-21H2,1-3H3/b9-8-/t22-,24-,25+,26+/m1/s1
InChIKeyRJRQLJUKVZPBKS-LQCYNQRFSA-N
XLogP6.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate 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

Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327
2,3-Dihydro-(3R)-[2'-methylbenzoatethio]brefeldin A
CID 11733052
4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015556
Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
CID 72980579
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
[(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate
CID 10672518
[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
CID 57008700
[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate
CID 122182929
[(2S,3S)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate
CID 89975554
[(2R,3S,4S)-3-benzoyloxy-4-fluoro-5-hydroxythiolan-2-yl]methyl benzoate
CID 89975576
[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
CID 89975590
[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate
CID 118108929

Frequently Asked Questions

What is the IUPAC name of [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate?
The IUPAC name of [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate (CID 134942522) is [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate.
What is the SMILES notation for [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate?
The canonical SMILES for [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate is CCC[C@@H](C[C@H](C[C@H](C)C[C@@H](O)CC1(C/C=C\CO)SCCCS1)OC)OC(=O)c1ccccc1.
What is the InChIKey of [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate?
The InChIKey is RJRQLJUKVZPBKS-LQCYNQRFSA-N. The full InChI is InChI=1S/C28H44O5S2/c1-4-11-25(33-27(31)23-12-6-5-7-13-23)20-26(32-3)19-22(2)18-24(30)21-28(14-8-9-15-29)34-16-10-17-35-28/h5-9,12-13,22,24-26,29-30H,4,10-11,14-21H2,1-3H3/b9-8-/t22-,24-,25+,26+/m1/s1.
What are the key properties of [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate?
[(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate has a molecular weight of 524.79 g/mol, XLogP of 6.09, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate is sourced from PubChem (CID 134942522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).