(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide

C23H25NO6S — CID 72696820

IUPAC(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
SMILESCC1=C(C(N)=O)[C@H]2[C@@H](O1)O[C@H](COCc1ccccc1)[C@@H]2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO6S/c1-14-8-10-17(11-9-14)31(26,27)21-18(13-28-12-16-6-4-3-5-7-16)30-23-20(21)19(22(24)25)15(2)29-23/h3-11,18,20-21,23H,12-13H2,1-2H3,(H2,24,25)/t18-,20-,21+,23+/m1/s1
InChIKeySYKMKOPRKJEBIQ-WQJYWUQFSA-N
MW443.52 g/mol
LogP2.48
Rot. Bonds7

About (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide

(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide (PubChem CID 72696820) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
PubChem CID72696820
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
SMILESCC1=C(C(N)=O)[C@H]2[C@@H](O1)O[C@H](COCc1ccccc1)[C@@H]2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO6S/c1-14-8-10-17(11-9-14)31(26,27)21-18(13-28-12-16-6-4-3-5-7-16)30-23-20(21)19(22(24)25)15(2)29-23/h3-11,18,20-21,23H,12-13H2,1-2H3,(H2,24,25)/t18-,20-,21+,23+/m1/s1
InChIKeySYKMKOPRKJEBIQ-WQJYWUQFSA-N
XLogP2.48
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
CID 72696681
methyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696816
1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696550
methyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696552
ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696553
(1S,2R,3aS,8bR)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 72696684
1-[(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696815
ethyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696817
3-[(2S,3R,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione
CID 72696957
3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione
CID 72696958
(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
CID 72697102

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide?
The IUPAC name of (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide (CID 72696820) is (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide.
What is the SMILES notation for (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide?
The canonical SMILES for (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide is CC1=C(C(N)=O)[C@H]2[C@@H](O1)O[C@H](COCc1ccccc1)[C@@H]2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide?
The InChIKey is SYKMKOPRKJEBIQ-WQJYWUQFSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-14-8-10-17(11-9-14)31(26,27)21-18(13-28-12-16-6-4-3-5-7-16)30-23-20(21)19(22(24)25)15(2)29-23/h3-11,18,20-21,23H,12-13H2,1-2H3,(H2,24,25)/t18-,20-,21+,23+/m1/s1.
What are the key properties of (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide?
(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide is sourced from PubChem (CID 72696820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).