(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]

C14H24O6S — CID 134843022

IUPAC(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCSCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C14H24O6S/c1-12(2)17-7-14(20-12)11(15-8-21-5)10-9(6-16-14)18-13(3,4)19-10/h9-11H,6-8H2,1-5H3/t9-,10-,11+,14+/m1/s1
InChIKeyOVWWJEZVSROOQY-PUHVVEEASA-N
MW320.41 g/mol
LogP1.72
Rot. Bonds3

About (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]

(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (PubChem CID 134843022) has the molecular formula C14H24O6S and a molecular weight of 320.41 g/mol. Its IUPAC name is (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].

Molecular Properties

Compound Name(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
PubChem CID134843022
Molecular FormulaC14H24O6S
Molecular Weight320.41 g/mol
Exact Mass320.13
IUPAC Name(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCSCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C14H24O6S/c1-12(2)17-7-14(20-12)11(15-8-21-5)10-9(6-16-14)18-13(3,4)19-10/h9-11H,6-8H2,1-5H3/t9-,10-,11+,14+/m1/s1
InChIKeyOVWWJEZVSROOQY-PUHVVEEASA-N
XLogP1.72
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] with MolForge

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Related Compounds

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CID 10569008
(1S,2R,6R,8S,9R)-8-(fluoromethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10945234
8-(Methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3353389
8-(Fluoromethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 13871592
1,2,3,4-Di-O-isopropylidene-alpha-D-fucopyranose
CID 10977680
2,3-4,5-Di-O-isopropylidene-1-O-methyl-beta-fructopyranose
CID 6454083
(6R,9S)-8-(fluoromethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134856841
(6R,9R)-8-(fluoromethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134857909
(1S,2R,6S,8R,9S)-8-(fluoromethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134933590
(1S,2R,6R,8R,9S)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 15126993
(1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 54273297
(1R,2S,6S,8S)-4,4,6,11,11-pentamethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 57385206

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The IUPAC name of (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (CID 134843022) is (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].
What is the SMILES notation for (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The canonical SMILES for (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is CSCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2.
What is the InChIKey of (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The InChIKey is OVWWJEZVSROOQY-PUHVVEEASA-N. The full InChI is InChI=1S/C14H24O6S/c1-12(2)17-7-14(20-12)11(15-8-21-5)10-9(6-16-14)18-13(3,4)19-10/h9-11H,6-8H2,1-5H3/t9-,10-,11+,14+/m1/s1.
What are the key properties of (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] has a molecular weight of 320.41 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is sourced from PubChem (CID 134843022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).