(1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one

C21H29NO3Si — CID 178066805

IUPAC(1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one
SMILESCc1cc(=O)c2c3c(ccc2[nH]1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]3O1
InChIInChI=1S/C21H29NO3Si/c1-12-11-15(23)19-14(22-12)8-7-13-18(19)16-9-10-17(24-16)20(13)25-26(5,6)21(2,3)4/h7-8,11,16-17,20H,9-10H2,1-6H3,(H,22,23)/t16-,17+,20+/m0/s1
InChIKeySBHBZLGTCVXXKD-SQGPQFPESA-N
MW371.55 g/mol
LogP5.13
Rot. Bonds2

About (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one

(1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one (PubChem CID 178066805) has the molecular formula C21H29NO3Si and a molecular weight of 371.55 g/mol. Its IUPAC name is (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one.

Molecular Properties

Compound Name(1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one
PubChem CID178066805
Molecular FormulaC21H29NO3Si
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one
SMILESCc1cc(=O)c2c3c(ccc2[nH]1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]3O1
InChIInChI=1S/C21H29NO3Si/c1-12-11-15(23)19-14(22-12)8-7-13-18(19)16-9-10-17(24-16)20(13)25-26(5,6)21(2,3)4/h7-8,11,16-17,20H,9-10H2,1-6H3,(H,22,23)/t16-,17+,20+/m0/s1
InChIKeySBHBZLGTCVXXKD-SQGPQFPESA-N
XLogP5.13
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one with MolForge

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Related Compounds

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(4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione
CID 101011974
tert-butyl-[(2S,5R)-5-(4-fluorophenyl)oxolan-2-yl]oxy-dimethylsilane
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1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 58013896
tert-butyl-dimethyl-[[(1R,4S,8S)-9-oxabicyclo[6.1.0]nonan-4-yl]oxy]silane
CID 140674612
(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile
CID 5469825
2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,4,4a,7a,8,9,10,11,11a,14a-dodecahydropentacene-5,7,12,14-tetrone
CID 59165100
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Frequently Asked Questions

What is the IUPAC name of (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one?
The IUPAC name of (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one (CID 178066805) is (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one.
What is the SMILES notation for (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one?
The canonical SMILES for (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one is Cc1cc(=O)c2c3c(ccc2[nH]1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]3O1.
What is the InChIKey of (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one?
The InChIKey is SBHBZLGTCVXXKD-SQGPQFPESA-N. The full InChI is InChI=1S/C21H29NO3Si/c1-12-11-15(23)19-14(22-12)8-7-13-18(19)16-9-10-17(24-16)20(13)25-26(5,6)21(2,3)4/h7-8,11,16-17,20H,9-10H2,1-6H3,(H,22,23)/t16-,17+,20+/m0/s1.
What are the key properties of (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one?
(1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one has a molecular weight of 371.55 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one is sourced from PubChem (CID 178066805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).