(3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol

C14H18O5S — CID 134882902

IUPAC(3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
SMILESCC1(C)O[C@@H]2O[C@@H](S(=O)c3ccccc3)[C@@H](O)C[C@@H]2O1
InChIInChI=1S/C14H18O5S/c1-14(2)18-11-8-10(15)13(17-12(11)19-14)20(16)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12-,13-,20?/m0/s1
InChIKeyUVHWRXNDLBQUFH-AOKZWIFTSA-N
MW298.36 g/mol
LogP1.38
Rot. Bonds2

About (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol

(3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol (PubChem CID 134882902) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
PubChem CID134882902
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
SMILESCC1(C)O[C@@H]2O[C@@H](S(=O)c3ccccc3)[C@@H](O)C[C@@H]2O1
InChIInChI=1S/C14H18O5S/c1-14(2)18-11-8-10(15)13(17-12(11)19-14)20(16)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12-,13-,20?/m0/s1
InChIKeyUVHWRXNDLBQUFH-AOKZWIFTSA-N
XLogP1.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol with MolForge

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Related Compounds

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(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione
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(E,1S)-3-(benzenesulfonyl)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The IUPAC name of (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol (CID 134882902) is (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol.
What is the SMILES notation for (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The canonical SMILES for (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol is CC1(C)O[C@@H]2O[C@@H](S(=O)c3ccccc3)[C@@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The InChIKey is UVHWRXNDLBQUFH-AOKZWIFTSA-N. The full InChI is InChI=1S/C14H18O5S/c1-14(2)18-11-8-10(15)13(17-12(11)19-14)20(16)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12-,13-,20?/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
(3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol has a molecular weight of 298.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol is sourced from PubChem (CID 134882902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).