(4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol

C16H28O6S2 — CID 10474921

IUPAC(4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESCC1(C)O[C@@H]([C@@H]2OC(C)(C)OC[C@H]2O)[C@H]([C@H](O)C2SCCCS2)O1
InChIInChI=1S/C16H28O6S2/c1-15(2)19-8-9(17)11(20-15)13-12(21-16(3,4)22-13)10(18)14-23-6-5-7-24-14/h9-14,17-18H,5-8H2,1-4H3/t9-,10+,11-,12+,13+/m1/s1
InChIKeyYCDHGDHDCQTDBH-FHUSYTEZSA-N
MW380.53 g/mol
LogP1.58
Rot. Bonds3

About (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol

(4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol (PubChem CID 10474921) has the molecular formula C16H28O6S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
PubChem CID10474921
Molecular FormulaC16H28O6S2
Molecular Weight380.53 g/mol
Exact Mass380.13
IUPAC Name(4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESCC1(C)O[C@@H]([C@@H]2OC(C)(C)OC[C@H]2O)[C@H]([C@H](O)C2SCCCS2)O1
InChIInChI=1S/C16H28O6S2/c1-15(2)19-8-9(17)11(20-15)13-12(21-16(3,4)22-13)10(18)14-23-6-5-7-24-14/h9-14,17-18H,5-8H2,1-4H3/t9-,10+,11-,12+,13+/m1/s1
InChIKeyYCDHGDHDCQTDBH-FHUSYTEZSA-N
XLogP1.58
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
The IUPAC name of (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol (CID 10474921) is (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
The canonical SMILES for (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol is CC1(C)O[C@@H]([C@@H]2OC(C)(C)OC[C@H]2O)[C@H]([C@H](O)C2SCCCS2)O1.
What is the InChIKey of (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
The InChIKey is YCDHGDHDCQTDBH-FHUSYTEZSA-N. The full InChI is InChI=1S/C16H28O6S2/c1-15(2)19-8-9(17)11(20-15)13-12(21-16(3,4)22-13)10(18)14-23-6-5-7-24-14/h9-14,17-18H,5-8H2,1-4H3/t9-,10+,11-,12+,13+/m1/s1.
What are the key properties of (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
(4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol has a molecular weight of 380.53 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(4S,5S)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol is sourced from PubChem (CID 10474921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).