6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid

C29H38O7S2 — CID 91369558

IUPAC6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid
SMILESCC1C(OC(=O)CCCCC(CCSCc2ccccc2)SCc2ccccc2)OC(C(=O)O)C(O)C1O
InChIInChI=1S/C29H38O7S2/c1-20-25(31)26(32)27(28(33)34)36-29(20)35-24(30)15-9-8-14-23(38-19-22-12-6-3-7-13-22)16-17-37-18-21-10-4-2-5-11-21/h2-7,10-13,20,23,25-27,29,31-32H,8-9,14-19H2,1H3,(H,33,34)
InChIKeyYCPUIYOZKWOOFU-UHFFFAOYSA-N
MW562.75 g/mol
LogP4.88
Rot. Bonds15

About 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid

6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 91369558) has the molecular formula C29H38O7S2 and a molecular weight of 562.75 g/mol. Its IUPAC name is 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid
PubChem CID91369558
Molecular FormulaC29H38O7S2
Molecular Weight562.75 g/mol
Exact Mass562.21
IUPAC Name6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid
SMILESCC1C(OC(=O)CCCCC(CCSCc2ccccc2)SCc2ccccc2)OC(C(=O)O)C(O)C1O
InChIInChI=1S/C29H38O7S2/c1-20-25(31)26(32)27(28(33)34)36-29(20)35-24(30)15-9-8-14-23(38-19-22-12-6-3-7-13-22)16-17-37-18-21-10-4-2-5-11-21/h2-7,10-13,20,23,25-27,29,31-32H,8-9,14-19H2,1H3,(H,33,34)
InChIKeyYCPUIYOZKWOOFU-UHFFFAOYSA-N
XLogP4.88
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.75
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid with MolForge

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Related Compounds

sodium 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate
CID 71449042
sodium 2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetate
CID 71461625
sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetate
CID 90664102
2-Phenyl-((2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-acetic acid
CID 492472
2-Phenyl-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-acetic acid
CID 492473
2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]-2-phenyl-acetic acid
CID 492474
2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid
CID 71449043
2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid
CID 71461626
2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid
CID 90664103
Omapatrilat metabolite M4
CID 156596522
6-(8-Benzylsulfanyl-6-benzylsulfinyloctanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46917537
[(2S,3R,4R,5S,6R)-5-benzylsulfanyl-6-(benzylsulfanylmethyl)-2,4-dihydroxyoxan-3-yl] acetate
CID 70139336

Frequently Asked Questions

What is the IUPAC name of 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid (CID 91369558) is 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid is CC1C(OC(=O)CCCCC(CCSCc2ccccc2)SCc2ccccc2)OC(C(=O)O)C(O)C1O.
What is the InChIKey of 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid?
The InChIKey is YCPUIYOZKWOOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O7S2/c1-20-25(31)26(32)27(28(33)34)36-29(20)35-24(30)15-9-8-14-23(38-19-22-12-6-3-7-13-22)16-17-37-18-21-10-4-2-5-11-21/h2-7,10-13,20,23,25-27,29,31-32H,8-9,14-19H2,1H3,(H,33,34).
What are the key properties of 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid?
6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 562.75 g/mol, XLogP of 4.88, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6,8-bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 91369558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).