[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H28O7 — CID 11132667

IUPAC[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=O)[C@H]1C[C@H]3C=C[C@@H]1C3)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H28O7/c1-19(2)24-14-13(9-22-17(21)12-8-10-5-6-11(12)7-10)23-18-16(15(14)25-19)26-20(3,4)27-18/h5-6,10-16,18H,7-9H2,1-4H3/t10-,11+,12-,13+,14-,15-,16+,18+/m0/s1
InChIKeyIGVXXLBIOBTFTK-HBBFGBEWSA-N
MW380.44 g/mol
LogP2.14
Rot. Bonds3

About [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11132667) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11132667
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=O)[C@H]1C[C@H]3C=C[C@@H]1C3)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H28O7/c1-19(2)24-14-13(9-22-17(21)12-8-10-5-6-11(12)7-10)23-18-16(15(14)25-19)26-20(3,4)27-18/h5-6,10-16,18H,7-9H2,1-4H3/t10-,11+,12-,13+,14-,15-,16+,18+/m0/s1
InChIKeyIGVXXLBIOBTFTK-HBBFGBEWSA-N
XLogP2.14
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11132667) is [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=O)[C@H]1C[C@H]3C=C[C@@H]1C3)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IGVXXLBIOBTFTK-HBBFGBEWSA-N. The full InChI is InChI=1S/C20H28O7/c1-19(2)24-14-13(9-22-17(21)12-8-10-5-6-11(12)7-10)23-18-16(15(14)25-19)26-20(3,4)27-18/h5-6,10-16,18H,7-9H2,1-4H3/t10-,11+,12-,13+,14-,15-,16+,18+/m0/s1.
What are the key properties of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11132667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).