(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C13H22O6S — CID 166449616

IUPAC(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC=C(C)CS(=O)(=O)[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O6S/c1-7(2)6-20(15,16)12-11-10(9(14)8(3)17-12)18-13(4,5)19-11/h8-12,14H,1,6H2,2-5H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyXKWZCJXXDRAVRD-HGCLJGPKSA-N
MW306.38 g/mol
LogP0.60
Rot. Bonds3

About (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 166449616) has the molecular formula C13H22O6S and a molecular weight of 306.38 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID166449616
Molecular FormulaC13H22O6S
Molecular Weight306.38 g/mol
Exact Mass306.11
IUPAC Name(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC=C(C)CS(=O)(=O)[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O6S/c1-7(2)6-20(15,16)12-11-10(9(14)8(3)17-12)18-13(4,5)19-11/h8-12,14H,1,6H2,2-5H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyXKWZCJXXDRAVRD-HGCLJGPKSA-N
XLogP0.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-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 166449643
(2S,3R,4R,5R,6S)-2-methyl-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-3,4,5-triol
CID 166449652
2-(Hydroxymethyl)-6-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol
CID 156044836
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol
CID 156044991
(3aR,4S,6S,7S,7aS)-6-tert-butylsulfinyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 10661331
2-[2-(1,1-Dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]ethanol
CID 117168933
[2-(1,1-Dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 117169013

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 166449616) is (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is C=C(C)CS(=O)(=O)[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is XKWZCJXXDRAVRD-HGCLJGPKSA-N. The full InChI is InChI=1S/C13H22O6S/c1-7(2)6-20(15,16)12-11-10(9(14)8(3)17-12)18-13(4,5)19-11/h8-12,14H,1,6H2,2-5H3/t8-,9-,10+,11+,12-/m0/s1.
What are the key properties of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 306.38 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(2-methylprop-2-enylsulfonyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 166449616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).