tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate

C18H26O4 — CID 177465864

IUPACtert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12O[C@](C)(CCC1=O)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C18H26O4/c1-16(2,3)21-15(20)18-12(19)7-8-17(4,22-18)13-10-5-6-11(9-10)14(13)18/h10-11,13-14H,5-9H2,1-4H3/t10-,11+,13+,14-,17-,18+/m1/s1
InChIKeyGZHLHLXMTJKETP-IIFHCLSYSA-N
MW306.40 g/mol
LogP2.88
Rot. Bonds1

About tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate

tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate (PubChem CID 177465864) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate
PubChem CID177465864
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nametert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12O[C@](C)(CCC1=O)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C18H26O4/c1-16(2,3)21-15(20)18-12(19)7-8-17(4,22-18)13-10-5-6-11(9-10)14(13)18/h10-11,13-14H,5-9H2,1-4H3/t10-,11+,13+,14-,17-,18+/m1/s1
InChIKeyGZHLHLXMTJKETP-IIFHCLSYSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate with MolForge

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Related Compounds

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CID 135032535
tert-butyl (1R,2S,10R,11R)-1,5,9-trimethyl-12-oxo-15-oxa-9-azatetracyclo[9.3.1.02,10.03,8]pentadeca-3(8),4,6-triene-11-carboxylate
CID 135067570
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CID 153438182
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CID 21049883
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ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
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CID 102200073
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate (CID 177465864) is tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate is CC(C)(C)OC(=O)[C@]12O[C@](C)(CCC1=O)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]12.
What is the InChIKey of tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate?
The InChIKey is GZHLHLXMTJKETP-IIFHCLSYSA-N. The full InChI is InChI=1S/C18H26O4/c1-16(2,3)21-15(20)18-12(19)7-8-17(4,22-18)13-10-5-6-11(9-10)14(13)18/h10-11,13-14H,5-9H2,1-4H3/t10-,11+,13+,14-,17-,18+/m1/s1.
What are the key properties of tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate?
tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate is sourced from PubChem (CID 177465864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).