(1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane

C17H29NO7S — CID 15946926

IUPAC(1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane
SMILESCO[C@@H]1CO[C@]23CCN(S(=O)(=O)C(C)(C)C)[C@H]1[C@H]2O[C@@H]1OC(C)(C)O[C@@H]13
InChIInChI=1S/C17H29NO7S/c1-15(2,3)26(19,20)18-8-7-17-12(11(18)10(21-6)9-22-17)23-14-13(17)24-16(4,5)25-14/h10-14H,7-9H2,1-6H3/t10-,11-,12-,13+,14-,17-/m1/s1
InChIKeyKRCZUVSKPPHROO-QHMBKZAZSA-N
MW391.49 g/mol
LogP0.85
Rot. Bonds2

About (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane

(1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane (PubChem CID 15946926) has the molecular formula C17H29NO7S and a molecular weight of 391.49 g/mol. Its IUPAC name is (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane.

Molecular Properties

Compound Name(1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane
PubChem CID15946926
Molecular FormulaC17H29NO7S
Molecular Weight391.49 g/mol
Exact Mass391.17
IUPAC Name(1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane
SMILESCO[C@@H]1CO[C@]23CCN(S(=O)(=O)C(C)(C)C)[C@H]1[C@H]2O[C@@H]1OC(C)(C)O[C@@H]13
InChIInChI=1S/C17H29NO7S/c1-15(2,3)26(19,20)18-8-7-17-12(11(18)10(21-6)9-22-17)23-14-13(17)24-16(4,5)25-14/h10-14H,7-9H2,1-6H3/t10-,11-,12-,13+,14-,17-/m1/s1
InChIKeyKRCZUVSKPPHROO-QHMBKZAZSA-N
XLogP0.85
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane with MolForge

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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)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine
CID 139080103
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 85291465
(1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane
CID 135086971
1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine
CID 102104472
9H-fluoren-9-ylmethyl (1R,2R,6R,8R,9R)-4,4-dimethyl-15-oxo-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane-10-carboxylate
CID 16667541
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
(3'aR,5'R,6R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2H-pyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-one
CID 100957797
(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-ethenyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione
CID 134864412
CID 102100222
CID 102100222
methyl 2-hydroxy-2-[(1R,2R,6R,8R)-1,4,4-trimethyl-10-oxo-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-yl]acetate
CID 11809668

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane?
The IUPAC name of (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane (CID 15946926) is (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane.
What is the SMILES notation for (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane?
The canonical SMILES for (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane is CO[C@@H]1CO[C@]23CCN(S(=O)(=O)C(C)(C)C)[C@H]1[C@H]2O[C@@H]1OC(C)(C)O[C@@H]13.
What is the InChIKey of (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane?
The InChIKey is KRCZUVSKPPHROO-QHMBKZAZSA-N. The full InChI is InChI=1S/C17H29NO7S/c1-15(2,3)26(19,20)18-8-7-17-12(11(18)10(21-6)9-22-17)23-14-13(17)24-16(4,5)25-14/h10-14H,7-9H2,1-6H3/t10-,11-,12-,13+,14-,17-/m1/s1.
What are the key properties of (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane?
(1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane has a molecular weight of 391.49 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane is sourced from PubChem (CID 15946926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).