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

C15H20O4S — CID 164670882

IUPAC(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1O[C@@H](Sc2ccccc2)C2OC(C)(C)OC2[C@H]1O
InChIInChI=1S/C15H20O4S/c1-9-11(16)12-13(19-15(2,3)18-12)14(17-9)20-10-7-5-4-6-8-10/h4-9,11-14,16H,1-3H3/t9?,11-,12?,13?,14-/m0/s1
InChIKeyYOEZBAWYJHTIPW-SJCDSTRISA-N
MW296.39 g/mol
LogP2.40
Rot. Bonds2

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

(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 164670882) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID164670882
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1O[C@@H](Sc2ccccc2)C2OC(C)(C)OC2[C@H]1O
InChIInChI=1S/C15H20O4S/c1-9-11(16)12-13(19-15(2,3)18-12)14(17-9)20-10-7-5-4-6-8-10/h4-9,11-14,16H,1-3H3/t9?,11-,12?,13?,14-/m0/s1
InChIKeyYOEZBAWYJHTIPW-SJCDSTRISA-N
XLogP2.40
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-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 2802071
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(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol
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alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
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CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479994
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
(6S,8R)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-ol
CID 11644661

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 164670882) is (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CC1O[C@@H](Sc2ccccc2)C2OC(C)(C)OC2[C@H]1O.
What is the InChIKey of (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is YOEZBAWYJHTIPW-SJCDSTRISA-N. The full InChI is InChI=1S/C15H20O4S/c1-9-11(16)12-13(19-15(2,3)18-12)14(17-9)20-10-7-5-4-6-8-10/h4-9,11-14,16H,1-3H3/t9?,11-,12?,13?,14-/m0/s1.
What are the key properties of (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 296.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 164670882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).