2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol

C20H29NO7S — CID 53253659

IUPAC2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CS(=O)(=O)CCN3CCO)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H29NO7S/c1-20(2)27-18-17(25-12-14-6-4-3-5-7-14)16(26-19(18)28-20)15-13-29(23,24)11-9-21(15)8-10-22/h3-7,15-19,22H,8-13H2,1-2H3/t15-,16+,17-,18+,19+/m0/s1
InChIKeyYUAOFMYZCJWHMR-ZWJWXYIHSA-N
MW427.52 g/mol
LogP0.54
Rot. Bonds6

About 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol

2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol (PubChem CID 53253659) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol
PubChem CID53253659
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CS(=O)(=O)CCN3CCO)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H29NO7S/c1-20(2)27-18-17(25-12-14-6-4-3-5-7-14)16(26-19(18)28-20)15-13-29(23,24)11-9-21(15)8-10-22/h3-7,15-19,22H,8-13H2,1-2H3/t15-,16+,17-,18+,19+/m0/s1
InChIKeyYUAOFMYZCJWHMR-ZWJWXYIHSA-N
XLogP0.54
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol (CID 53253659) is 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol is CC1(C)O[C@H]2O[C@H]([C@@H]3CS(=O)(=O)CCN3CCO)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol?
The InChIKey is YUAOFMYZCJWHMR-ZWJWXYIHSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-20(2)27-18-17(25-12-14-6-4-3-5-7-14)16(26-19(18)28-20)15-13-29(23,24)11-9-21(15)8-10-22/h3-7,15-19,22H,8-13H2,1-2H3/t15-,16+,17-,18+,19+/m0/s1.
What are the key properties of 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol?
2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol has a molecular weight of 427.52 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-dioxo-1,4-thiazinan-4-yl]ethanol is sourced from PubChem (CID 53253659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).