(3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]

C16H26O5S2 — CID 11793021

IUPAC(3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCC1(C)OC[C@H]([C@H]2OC3(C[C@H]4OC(C)(C)O[C@@H]24)SCCCS3)O1
InChIInChI=1S/C16H26O5S2/c1-14(2)17-9-11(19-14)13-12-10(18-15(3,4)20-12)8-16(21-13)22-6-5-7-23-16/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeySJZYARSQNFEMII-FDYHWXHSSA-N
MW362.51 g/mol
LogP2.97
Rot. Bonds1

About (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]

(3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (PubChem CID 11793021) has the molecular formula C16H26O5S2 and a molecular weight of 362.51 g/mol. Its IUPAC name is (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].

Molecular Properties

Compound Name(3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
PubChem CID11793021
Molecular FormulaC16H26O5S2
Molecular Weight362.51 g/mol
Exact Mass362.12
IUPAC Name(3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCC1(C)OC[C@H]([C@H]2OC3(C[C@H]4OC(C)(C)O[C@@H]24)SCCCS3)O1
InChIInChI=1S/C16H26O5S2/c1-14(2)17-9-11(19-14)13-12-10(18-15(3,4)20-12)8-16(21-13)22-6-5-7-23-16/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeySJZYARSQNFEMII-FDYHWXHSSA-N
XLogP2.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] with MolForge

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Related Compounds

(4R,5R)-4-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
CID 10064647
(4S,4'S,4''R,5R,5'R)-5-(1,3-dithian-2-yl)-2,2,2',2',2'',2''-hexamethyl-4,4':5',4''-ter(1,3-dioxolane)
CID 10251585
(8R,9S)-8-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(methoxymethoxy)methyl]-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecane
CID 134936622
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937196
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937722
(3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 10502754
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 4-acetoxy-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)methyl-
CID 583600
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethanol
CID 10248237
(4R,5R)-4-[(1R)-1,2-dimethoxyethyl]-5-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 10361566
(4S)-4-[(1S,3S)-4-(1,3-dithian-2-yl)-1,3-dimethoxybutyl]-2,2-dimethyl-1,3-dioxolane
CID 21636748
[(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 14886102
(1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane
CID 58747858

Frequently Asked Questions

What is the IUPAC name of (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The IUPAC name of (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (CID 11793021) is (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].
What is the SMILES notation for (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The canonical SMILES for (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is CC1(C)OC[C@H]([C@H]2OC3(C[C@H]4OC(C)(C)O[C@@H]24)SCCCS3)O1.
What is the InChIKey of (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The InChIKey is SJZYARSQNFEMII-FDYHWXHSSA-N. The full InChI is InChI=1S/C16H26O5S2/c1-14(2)17-9-11(19-14)13-12-10(18-15(3,4)20-12)8-16(21-13)22-6-5-7-23-16/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
(3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] has a molecular weight of 362.51 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is sourced from PubChem (CID 11793021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).