(1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol

C20H29NO6S2 — CID 16667536

IUPAC(1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol
SMILESCO[C@@H]1CO[C@]23CCN(S(=O)(=O)C(C)(C)C)[C@@H]1[C@H]2O[C@H](Sc1ccccc1)[C@@H]3O
InChIInChI=1S/C20H29NO6S2/c1-19(2,3)29(23,24)21-11-10-20-16(22)18(28-13-8-6-5-7-9-13)27-17(20)15(21)14(25-4)12-26-20/h5-9,14-18,22H,10-12H2,1-4H3/t14-,15+,16+,17-,18-,20+/m1/s1
InChIKeyZYQPIGDBHJRHKA-FGCARQOMSA-N
MW443.59 g/mol
LogP1.85
Rot. Bonds4

About (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol

(1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol (PubChem CID 16667536) has the molecular formula C20H29NO6S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol.

Molecular Properties

Compound Name(1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol
PubChem CID16667536
Molecular FormulaC20H29NO6S2
Molecular Weight443.59 g/mol
Exact Mass443.14
IUPAC Name(1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol
SMILESCO[C@@H]1CO[C@]23CCN(S(=O)(=O)C(C)(C)C)[C@@H]1[C@H]2O[C@H](Sc1ccccc1)[C@@H]3O
InChIInChI=1S/C20H29NO6S2/c1-19(2,3)29(23,24)21-11-10-20-16(22)18(28-13-8-6-5-7-9-13)27-17(20)15(21)14(25-4)12-26-20/h5-9,14-18,22H,10-12H2,1-4H3/t14-,15+,16+,17-,18-,20+/m1/s1
InChIKeyZYQPIGDBHJRHKA-FGCARQOMSA-N
XLogP1.85
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6R,8R,9R,15R)-10-tert-butylsulfonyl-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecan-15-ol
CID 15947012
(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 101130775
1-tert-butylsulfonyl-5-phenylpyrrolidin-3-ol
CID 168788077
[(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate
CID 11292708
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
CID 11467013
(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol
CID 134876225
(3R)-3-[(1S,2R)-2-methoxycyclopentyl]-4-(2-methylphenyl)sulfonylmorpholine
CID 129485247
(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one
CID 11292012
(2R,3S,4R,6R)-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 97302359
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(2R,3R,3aR,6R,7R,7aS)-7-azido-6-methoxy-2-phenylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl] 2,2-dimethylpropanoate
CID 102574170
[(2R,3S,3aR,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 23965555

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol?
The IUPAC name of (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol (CID 16667536) is (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol.
What is the SMILES notation for (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol?
The canonical SMILES for (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol is CO[C@@H]1CO[C@]23CCN(S(=O)(=O)C(C)(C)C)[C@@H]1[C@H]2O[C@H](Sc1ccccc1)[C@@H]3O.
What is the InChIKey of (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol?
The InChIKey is ZYQPIGDBHJRHKA-FGCARQOMSA-N. The full InChI is InChI=1S/C20H29NO6S2/c1-19(2,3)29(23,24)21-11-10-20-16(22)18(28-13-8-6-5-7-9-13)27-17(20)15(21)14(25-4)12-26-20/h5-9,14-18,22H,10-12H2,1-4H3/t14-,15+,16+,17-,18-,20+/m1/s1.
What are the key properties of (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol?
(1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol has a molecular weight of 443.59 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,6S,12S)-7-tert-butylsulfonyl-12-methoxy-3-phenylsulfanyl-4,10-dioxa-7-azatricyclo[4.3.3.01,5]dodecan-2-ol is sourced from PubChem (CID 16667536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).