1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate

C16H30O3S2 — CID 171758255

IUPAC1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
SMILESCCCCCCC(CO)OC(=O)CCCCC1CCSS1
InChIInChI=1S/C16H30O3S2/c1-2-3-4-5-8-14(13-17)19-16(18)10-7-6-9-15-11-12-20-21-15/h14-15,17H,2-13H2,1H3
InChIKeyRMOYTKLKROXOST-UHFFFAOYSA-N
MW334.55 g/mol
LogP4.57
Rot. Bonds12

About 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate

1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate (PubChem CID 171758255) has the molecular formula C16H30O3S2 and a molecular weight of 334.55 g/mol. Its IUPAC name is 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
PubChem CID171758255
Molecular FormulaC16H30O3S2
Molecular Weight334.55 g/mol
Exact Mass334.16
IUPAC Name1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
SMILESCCCCCCC(CO)OC(=O)CCCCC1CCSS1
InChIInChI=1S/C16H30O3S2/c1-2-3-4-5-8-14(13-17)19-16(18)10-7-6-9-15-11-12-20-21-15/h14-15,17H,2-13H2,1H3
InChIKeyRMOYTKLKROXOST-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
CID 102136371
1-hydroxytetradecan-2-yl octanoate
CID 10546211
2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87167697
3-nonyldithiolane;propyl hexanoate
CID 174853685
[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101274225
3-dodecyldithiolane
CID 89268246
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate (CID 171758255) is 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate is CCCCCCC(CO)OC(=O)CCCCC1CCSS1.
What is the InChIKey of 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is RMOYTKLKROXOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3S2/c1-2-3-4-5-8-14(13-17)19-16(18)10-7-6-9-15-11-12-20-21-15/h14-15,17H,2-13H2,1H3.
What are the key properties of 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate?
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 334.55 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 171758255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).