(3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one

C19H26O3S2 — CID 134875332

IUPAC(3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one
SMILESC[C@@H]1CC[C@H](C[C@H](OCc2ccccc2)C2SCCCS2)OC1=O
InChIInChI=1S/C19H26O3S2/c1-14-8-9-16(22-18(14)20)12-17(19-23-10-5-11-24-19)21-13-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,19H,5,8-13H2,1H3/t14-,16-,17+/m1/s1
InChIKeyAAEPVSICEJBGTF-OIISXLGYSA-N
MW366.55 g/mol
LogP4.50
Rot. Bonds6

About (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one

(3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one (PubChem CID 134875332) has the molecular formula C19H26O3S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one.

Molecular Properties

Compound Name(3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one
PubChem CID134875332
Molecular FormulaC19H26O3S2
Molecular Weight366.55 g/mol
Exact Mass366.13
IUPAC Name(3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one
SMILESC[C@@H]1CC[C@H](C[C@H](OCc2ccccc2)C2SCCCS2)OC1=O
InChIInChI=1S/C19H26O3S2/c1-14-8-9-16(22-18(14)20)12-17(19-23-10-5-11-24-19)21-13-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,19H,5,8-13H2,1H3/t14-,16-,17+/m1/s1
InChIKeyAAEPVSICEJBGTF-OIISXLGYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one?
The IUPAC name of (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one (CID 134875332) is (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one.
What is the SMILES notation for (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one?
The canonical SMILES for (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one is C[C@@H]1CC[C@H](C[C@H](OCc2ccccc2)C2SCCCS2)OC1=O.
What is the InChIKey of (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one?
The InChIKey is AAEPVSICEJBGTF-OIISXLGYSA-N. The full InChI is InChI=1S/C19H26O3S2/c1-14-8-9-16(22-18(14)20)12-17(19-23-10-5-11-24-19)21-13-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,19H,5,8-13H2,1H3/t14-,16-,17+/m1/s1.
What are the key properties of (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one?
(3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one has a molecular weight of 366.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(2S)-2-(1,3-dithian-2-yl)-2-phenylmethoxyethyl]-3-methyloxan-2-one is sourced from PubChem (CID 134875332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).