tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate

C18H26O7 — CID 15342724

IUPACtert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CC(=O)O[C@@H](CCC1=O)[C@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H26O7/c1-16(2,3)25-15(21)18-8-13(20)23-10(6-7-12(18)19)14(18)11-9-22-17(4,5)24-11/h10-11,14H,6-9H2,1-5H3/t10-,11+,14-,18-/m0/s1
InChIKeyJMRKZXWYFWRKNQ-WZTYKQCMSA-N
MW354.40 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate

tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate (PubChem CID 15342724) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate
PubChem CID15342724
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Nametert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CC(=O)O[C@@H](CCC1=O)[C@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H26O7/c1-16(2,3)25-15(21)18-8-13(20)23-10(6-7-12(18)19)14(18)11-9-22-17(4,5)24-11/h10-11,14H,6-9H2,1-5H3/t10-,11+,14-,18-/m0/s1
InChIKeyJMRKZXWYFWRKNQ-WZTYKQCMSA-N
XLogP1.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate with MolForge

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Related Compounds

Methyl (6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-1-yl)methyl carbonate
CID 3600595
(1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione
CID 134841505
methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate
CID 139265273
(1'S,2'R,4'R,7'S,8'R)-4'-tert-butyl-2',4'-dimethylspiro[1,3-dioxolane-2,9'-3,5-dioxatricyclo[6.4.0.02,7]dodecane]-6'-one
CID 21676658
(1'S,2'R,4'R,7'S,8'S)-4'-tert-butyl-2',4'-dimethylspiro[1,3-dioxolane-2,9'-3,5-dioxatricyclo[6.4.0.02,7]dodecane]-6'-one
CID 21676659
(1'S,2'R,4'R,7'S,8'R)-4'-tert-butyl-2'-methyl-4'-(trideuteriomethyl)spiro[1,3-dioxolane-2,9'-3,5-dioxatricyclo[6.4.0.02,7]dodecane]-6'-one
CID 21676660
methyl [(1S,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl carbonate
CID 7285380
methyl [(1S,2R,6R,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl carbonate
CID 7285381
(4R,6R,8R,11R)-4,11-dimethyl-4-[(2R)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-2-one
CID 10495177
(2S,6S,8R,11R)-11-methyl-2-[(2R)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 10709064
(4R,6R,8R,11R)-4,11-dimethyl-4-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-2-one
CID 10733761
(2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 10780280

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate?
The IUPAC name of tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate (CID 15342724) is tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate?
The canonical SMILES for tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate is CC(C)(C)OC(=O)[C@@]12CC(=O)O[C@@H](CCC1=O)[C@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate?
The InChIKey is JMRKZXWYFWRKNQ-WZTYKQCMSA-N. The full InChI is InChI=1S/C18H26O7/c1-16(2,3)25-15(21)18-8-13(20)23-10(6-7-12(18)19)14(18)11-9-22-17(4,5)24-11/h10-11,14H,6-9H2,1-5H3/t10-,11+,14-,18-/m0/s1.
What are the key properties of tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate?
tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dioxo-2-oxabicyclo[3.3.1]nonane-5-carboxylate is sourced from PubChem (CID 15342724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).