(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide

C25H31NO6S — CID 53253658

IUPAC(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CS(=O)(=O)CCN3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H31NO6S/c1-25(2)31-23-22(29-16-19-11-7-4-8-12-19)21(30-24(23)32-25)20-17-33(27,28)14-13-26(20)15-18-9-5-3-6-10-18/h3-12,20-24H,13-17H2,1-2H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyJYFJONHUXLNMRV-OEYYQIPYSA-N
MW473.59 g/mol
LogP2.75
Rot. Bonds6

About (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide

(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide (PubChem CID 53253658) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide
PubChem CID53253658
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Name(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CS(=O)(=O)CCN3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H31NO6S/c1-25(2)31-23-22(29-16-19-11-7-4-8-12-19)21(30-24(23)32-25)20-17-33(27,28)14-13-26(20)15-18-9-5-3-6-10-18/h3-12,20-24H,13-17H2,1-2H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyJYFJONHUXLNMRV-OEYYQIPYSA-N
XLogP2.75
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2'S,3aR,5R,6R,6aR)-1'-benzyl-2,2,2'-trimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 134845130
N-[(3aR,5S,6R,6aR)-6-cyano-2,2-dimethyl-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-N-benzylethanesulfonamide
CID 21573207
1-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10647607
1-[(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10718754
1-[(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10742591
(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine
CID 10962270
(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3,6-dihydro-2H-pyridine
CID 11339194
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-N-prop-2-enylbut-3-en-1-amine
CID 11351401
(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11504786
1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11512177
1-[1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 11526401
1-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 11540850

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide (CID 53253658) is (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide is CC1(C)O[C@H]2O[C@H]([C@@H]3CS(=O)(=O)CCN3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is JYFJONHUXLNMRV-OEYYQIPYSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-25(2)31-23-22(29-16-19-11-7-4-8-12-19)21(30-24(23)32-25)20-17-33(27,28)14-13-26(20)15-18-9-5-3-6-10-18/h3-12,20-24H,13-17H2,1-2H3/t20-,21+,22-,23+,24+/m0/s1.
What are the key properties of (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide?
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 473.59 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 53253658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).