(4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol

C15H20O3S2 — CID 42599169

IUPAC(4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol
SMILESO[C@@H]1COC(c2ccccc2)O[C@H]1CC1SCCCS1
InChIInChI=1S/C15H20O3S2/c16-12-10-17-15(11-5-2-1-3-6-11)18-13(12)9-14-19-7-4-8-20-14/h1-3,5-6,12-16H,4,7-10H2/t12-,13+,15?/m1/s1
InChIKeyYJNXGXXLJTVDSK-NEJHNUGDSA-N
MW312.46 g/mol
LogP3.05
Rot. Bonds3

About (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol

(4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol (PubChem CID 42599169) has the molecular formula C15H20O3S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol
PubChem CID42599169
Molecular FormulaC15H20O3S2
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Name(4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol
SMILESO[C@@H]1COC(c2ccccc2)O[C@H]1CC1SCCCS1
InChIInChI=1S/C15H20O3S2/c16-12-10-17-15(11-5-2-1-3-6-11)18-13(12)9-14-19-7-4-8-20-14/h1-3,5-6,12-16H,4,7-10H2/t12-,13+,15?/m1/s1
InChIKeyYJNXGXXLJTVDSK-NEJHNUGDSA-N
XLogP3.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
(4S,5R)-2-phenyl-4-(2-trityloxyethyl)-1,3-dioxan-5-ol
CID 16754653
(2R,4R,5R,6R)-4-(azidomethyl)-6-(1,3-dithian-2-yl)-2-phenyl-1,3-dioxan-5-ol
CID 134847789
(4S)-4-(naphthalen-2-ylmethoxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 71170081
[(4S)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 10726056
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
(4R,5S)-4-[[(3aR,4R,5R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-2-phenyl-1,3-dioxan-5-ol
CID 58747750
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol (CID 42599169) is (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol is O[C@@H]1COC(c2ccccc2)O[C@H]1CC1SCCCS1.
What is the InChIKey of (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is YJNXGXXLJTVDSK-NEJHNUGDSA-N. The full InChI is InChI=1S/C15H20O3S2/c16-12-10-17-15(11-5-2-1-3-6-11)18-13(12)9-14-19-7-4-8-20-14/h1-3,5-6,12-16H,4,7-10H2/t12-,13+,15?/m1/s1.
What are the key properties of (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol?
(4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 312.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(1,3-dithian-2-ylmethyl)-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 42599169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).