(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C15H20O5S — CID 11120535

IUPAC(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](CO)O[C@H](Sc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H20O5S/c1-15(2)19-12-11(17)10(8-16)18-14(13(12)20-15)21-9-6-4-3-5-7-9/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyHLXNSIDXSKGYAN-PEBLQZBPSA-N
MW312.39 g/mol
LogP1.38
Rot. Bonds3

About (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 11120535) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID11120535
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](CO)O[C@H](Sc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H20O5S/c1-15(2)19-12-11(17)10(8-16)18-14(13(12)20-15)21-9-6-4-3-5-7-9/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyHLXNSIDXSKGYAN-PEBLQZBPSA-N
XLogP1.38
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Launch Full Analysis

Related Compounds

[(4R,6R)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59904753
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3R,4S,5R,6S)-2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol;(2R,3R,4S,5R,6S)-4-fluoro-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 167531782
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyridin-2-ylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 91704707
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177480972
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11250350
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 54577685
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 10564691
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71725197

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 11120535) is (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CC1(C)O[C@H]2[C@H](O)[C@@H](CO)O[C@H](Sc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is HLXNSIDXSKGYAN-PEBLQZBPSA-N. The full InChI is InChI=1S/C15H20O5S/c1-15(2)19-12-11(17)10(8-16)18-14(13(12)20-15)21-9-6-4-3-5-7-9/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 312.39 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 11120535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).