(4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one

C12H20O3S2 — CID 177494056

IUPAC(4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one
SMILESCC(C)(C1C[C@@H](O)CC(=O)O1)C1SCCCS1
InChIInChI=1S/C12H20O3S2/c1-12(2,11-16-4-3-5-17-11)9-6-8(13)7-10(14)15-9/h8-9,11,13H,3-7H2,1-2H3/t8-,9?/m1/s1
InChIKeyPNRPLBLNBOFHDM-VEDVMXKPSA-N
MW276.42 g/mol
LogP2.28
Rot. Bonds2

About (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one

(4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one (PubChem CID 177494056) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one
PubChem CID177494056
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Name(4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one
SMILESCC(C)(C1C[C@@H](O)CC(=O)O1)C1SCCCS1
InChIInChI=1S/C12H20O3S2/c1-12(2,11-16-4-3-5-17-11)9-6-8(13)7-10(14)15-9/h8-9,11,13H,3-7H2,1-2H3/t8-,9?/m1/s1
InChIKeyPNRPLBLNBOFHDM-VEDVMXKPSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
CID 10903774
(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one
CID 11459322
Pnrplblnbofhdm-rkdxnwhrsa-
CID 11780802
Ethyl 3-hydroxy-2,2-dimethyl-3-(thiolan-2-yl)propanoate
CID 176838288
methyl 2-[(2R,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
CID 21604687
methyl 2-[(8S,10S)-10-propan-2-yl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
CID 102483786

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one (CID 177494056) is (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one is CC(C)(C1C[C@@H](O)CC(=O)O1)C1SCCCS1.
What is the InChIKey of (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one?
The InChIKey is PNRPLBLNBOFHDM-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-12(2,11-16-4-3-5-17-11)9-6-8(13)7-10(14)15-9/h8-9,11,13H,3-7H2,1-2H3/t8-,9?/m1/s1.
What are the key properties of (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one?
(4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one has a molecular weight of 276.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 177494056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).