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

C10H18O4S — CID 14131735

IUPAC(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCS[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H18O4S/c1-5-6(11)7-8(9(12-5)15-4)14-10(2,3)13-7/h5-9,11H,1-4H3/t5-,6-,7+,8+,9-/m0/s1
InChIKeyFUTVVXUVENKQOO-ABXGFROZSA-N
MW234.32 g/mol
LogP0.98
Rot. Bonds1

About (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-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-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 14131735) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-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-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID14131735
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCS[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H18O4S/c1-5-6(11)7-8(9(12-5)15-4)14-10(2,3)13-7/h5-9,11H,1-4H3/t5-,6-,7+,8+,9-/m0/s1
InChIKeyFUTVVXUVENKQOO-ABXGFROZSA-N
XLogP0.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
Ethyl 3,4-o-isopropylidene-1-thio-beta-d-galactopyranoside
CID 53840496
(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,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)-6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 135036779
(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
(3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
CID 162408107

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-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-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 14131735) is (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CS[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-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is FUTVVXUVENKQOO-ABXGFROZSA-N. The full InChI is InChI=1S/C10H18O4S/c1-5-6(11)7-8(9(12-5)15-4)14-10(2,3)13-7/h5-9,11H,1-4H3/t5-,6-,7+,8+,9-/m0/s1.
What are the key properties of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-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-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 234.32 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 14131735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).