[(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol

C21H22O7S2 — CID 72697101

IUPAC[(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol
SMILESCC1=C(S(=O)(=O)c2ccccc2)[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O7S2/c1-13-8-10-16(11-9-13)30(25,26)20-17(12-22)28-21-18(20)19(14(2)27-21)29(23,24)15-6-4-3-5-7-15/h3-11,17-18,20-22H,12H2,1-2H3/t17-,18+,20-,21-/m1/s1
InChIKeyNFLRKIPDJIOPJM-KOUHRCEDSA-N
MW450.53 g/mol
LogP2.21
Rot. Bonds5

About [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol

[(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol (PubChem CID 72697101) has the molecular formula C21H22O7S2 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol
PubChem CID72697101
Molecular FormulaC21H22O7S2
Molecular Weight450.53 g/mol
Exact Mass450.08
IUPAC Name[(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol
SMILESCC1=C(S(=O)(=O)c2ccccc2)[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O7S2/c1-13-8-10-16(11-9-13)30(25,26)20-17(12-22)28-21-18(20)19(14(2)27-21)29(23,24)15-6-4-3-5-7-15/h3-11,17-18,20-22H,12H2,1-2H3/t17-,18+,20-,21-/m1/s1
InChIKeyNFLRKIPDJIOPJM-KOUHRCEDSA-N
XLogP2.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,2-O-Isopropylidene-5,6-di-O-toluenesulfonyl-alpha-d-glucofuranose
CID 413818
4-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenylmethoxybutan-2-ol
CID 13662192
Methyl 3,5-bis(p-toluenesulfonyl)-beta-d-ribofuranoside
CID 129841477
Tos(-3)[Tos(-5)]a-Xylf1Me
CID 131849233
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonylmethoxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 134882409
Hljnhsxqpkrigt-lquljdiasa-
CID 11090134
Zimvccmeaqzzhm-ikszgeofsa-
CID 23263116
(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis-(4-methylphenyl)sulfonylethane-1,2-diol
CID 18648779
(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol
CID 18655981
(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
CID 18655982
(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
CID 18655983

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol?
The IUPAC name of [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol (CID 72697101) is [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol?
The canonical SMILES for [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol is CC1=C(S(=O)(=O)c2ccccc2)[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol?
The InChIKey is NFLRKIPDJIOPJM-KOUHRCEDSA-N. The full InChI is InChI=1S/C21H22O7S2/c1-13-8-10-16(11-9-13)30(25,26)20-17(12-22)28-21-18(20)19(14(2)27-21)29(23,24)15-6-4-3-5-7-15/h3-11,17-18,20-22H,12H2,1-2H3/t17-,18+,20-,21-/m1/s1.
What are the key properties of [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol?
[(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol has a molecular weight of 450.53 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,6aS)-4-(benzenesulfonyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol is sourced from PubChem (CID 72697101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).