(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one

C10H16O3S2 — CID 11459322

IUPAC(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@H](CC2SCCCS2)O1
InChIInChI=1S/C10H16O3S2/c11-7-4-8(13-9(12)5-7)6-10-14-2-1-3-15-10/h7-8,10-11H,1-6H2/t7-,8-/m1/s1
InChIKeyYHZPNCIYDQFBDA-HTQZYQBOSA-N
MW248.37 g/mol
LogP1.64
Rot. Bonds2

About (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one

(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one (PubChem CID 11459322) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one
PubChem CID11459322
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC Name(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@H](CC2SCCCS2)O1
InChIInChI=1S/C10H16O3S2/c11-7-4-8(13-9(12)5-7)6-10-14-2-1-3-15-10/h7-8,10-11H,1-6H2/t7-,8-/m1/s1
InChIKeyYHZPNCIYDQFBDA-HTQZYQBOSA-N
XLogP1.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2R,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11208988
methyl 2-[(2S,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11738331
Pnrplblnbofhdm-rkdxnwhrsa-
CID 11780802
6-[Bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997102
(4S,6R)-6-[bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997103
6-[2-[3-(6-Oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
CID 20633536
(6R,10R)-10-hydroxy-7-oxa-1-thiaspiro[5.5]undecan-4-one
CID 10420391
methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate
CID 11380479
Octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate
CID 15626215
methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 102019348
methyl 2-[(2R,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 102019349
tert-butyl 2-[(8R,10R)-10-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
CID 102225487

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one (CID 11459322) is (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@H](CC2SCCCS2)O1.
What is the InChIKey of (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one?
The InChIKey is YHZPNCIYDQFBDA-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16O3S2/c11-7-4-8(13-9(12)5-7)6-10-14-2-1-3-15-10/h7-8,10-11H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one?
(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one has a molecular weight of 248.37 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one is sourced from PubChem (CID 11459322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).