2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C14H24O4S2 — CID 583625

IUPAC2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)OC2COC(CC3(C)SCCCS3)C(O)C2O1
InChIInChI=1S/C14H24O4S2/c1-13(2)17-10-8-16-9(11(15)12(10)18-13)7-14(3)19-5-4-6-20-14/h9-12,15H,4-8H2,1-3H3
InChIKeyOANJNENSUVQBHN-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.24
Rot. Bonds2

About 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 583625) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID583625
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)OC2COC(CC3(C)SCCCS3)C(O)C2O1
InChIInChI=1S/C14H24O4S2/c1-13(2)17-10-8-16-9(11(15)12(10)18-13)7-14(3)19-5-4-6-20-14/h9-12,15H,4-8H2,1-3H3
InChIKeyOANJNENSUVQBHN-UHFFFAOYSA-N
XLogP2.24
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

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CID 57186475
(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
1-(1,3-Dithian-2-yl)-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 496544
(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 14444541
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethane-1,2-diol
CID 101684964
(3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 135043624
(1S)-2-(1,3-dithian-2-yl)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 135068811
(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
CID 162419996
2-(2-Methyl-[1,3]dithiolan-2-ylmethyl)-tetrahydro-pyran-3,4,5-triol
CID 576645
2,4:5,6-Di-O-isopropylidene-d-glucose-1-(trimethylenedithioacetal)
CID 577221
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 4-acetoxy-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)methyl-
CID 583600

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 583625) is 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CC1(C)OC2COC(CC3(C)SCCCS3)C(O)C2O1.
What is the InChIKey of 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is OANJNENSUVQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-13(2)17-10-8-16-9(11(15)12(10)18-13)7-14(3)19-5-4-6-20-14/h9-12,15H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 320.48 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 583625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).