(1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one

C22H29NO8 — CID 10961069

IUPAC(1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one
SMILESC[C@H]1[C@H](C(=O)N2C(=O)OC[C@]23O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]23)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H29NO8/c1-10-11-6-7-12(8-11)13(10)17(24)23-19(25)26-9-22(23)16-14(27-20(2,3)29-16)15-18(31-22)30-21(4,5)28-15/h6-7,10-16,18H,8-9H2,1-5H3/t10-,11+,12-,13+,14-,15-,16-,18+,22-/m1/s1
InChIKeyCSOZKDWWGRKKDK-HLLWNSNMSA-N
MW435.47 g/mol
LogP2.15
Rot. Bonds1

About (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one

(1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one (PubChem CID 10961069) has the molecular formula C22H29NO8 and a molecular weight of 435.47 g/mol. Its IUPAC name is (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one.

Molecular Properties

Compound Name(1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one
PubChem CID10961069
Molecular FormulaC22H29NO8
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name(1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one
SMILESC[C@H]1[C@H](C(=O)N2C(=O)OC[C@]23O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]23)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H29NO8/c1-10-11-6-7-12(8-11)13(10)17(24)23-19(25)26-9-22(23)16-14(27-20(2,3)29-16)15-18(31-22)30-21(4,5)28-15/h6-7,10-16,18H,8-9H2,1-5H3/t10-,11+,12-,13+,14-,15-,16-,18+,22-/m1/s1
InChIKeyCSOZKDWWGRKKDK-HLLWNSNMSA-N
XLogP2.15
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one?
The IUPAC name of (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one (CID 10961069) is (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one.
What is the SMILES notation for (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one?
The canonical SMILES for (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one is C[C@H]1[C@H](C(=O)N2C(=O)OC[C@]23O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]23)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one?
The InChIKey is CSOZKDWWGRKKDK-HLLWNSNMSA-N. The full InChI is InChI=1S/C22H29NO8/c1-10-11-6-7-12(8-11)13(10)17(24)23-19(25)26-9-22(23)16-14(27-20(2,3)29-16)15-18(31-22)30-21(4,5)28-15/h6-7,10-16,18H,8-9H2,1-5H3/t10-,11+,12-,13+,14-,15-,16-,18+,22-/m1/s1.
What are the key properties of (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one?
(1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one has a molecular weight of 435.47 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,4R,6'R,9'R)-4',4',11',11'-tetramethyl-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]spiro[1,3-oxazolidine-4,8'-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane]-2-one is sourced from PubChem (CID 10961069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).