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

C21H28CrO6 — CID 11060817

IUPAC[(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H]1CC2(C[C@H]3C=C[C@@H]2C3)C(=[Cr])O1
InChIInChI=1S/C21H28O6.Cr/c1-19(2)24-15-14(23-18-17(16(15)25-19)26-20(3,4)27-18)13-9-21(10-22-13)8-11-5-6-12(21)7-11;/h5-6,11-18H,7-9H2,1-4H3;/t11-,12+,13-,14+,15-,16-,17+,18+,21?;/m0./s1
InChIKeyBGYPLZBQEDLXLN-WGLHHOIZSA-N
MW428.45 g/mol
LogP2.43
Rot. Bonds1

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

[(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium (PubChem CID 11060817) has the molecular formula C21H28CrO6 and a molecular weight of 428.45 g/mol. Its IUPAC name is [(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium.

Molecular Properties

Compound Name[(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium
PubChem CID11060817
Molecular FormulaC21H28CrO6
Molecular Weight428.45 g/mol
Exact Mass428.13
IUPAC Name[(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H]1CC2(C[C@H]3C=C[C@@H]2C3)C(=[Cr])O1
InChIInChI=1S/C21H28O6.Cr/c1-19(2)24-15-14(23-18-17(16(15)25-19)26-20(3,4)27-18)13-9-21(10-22-13)8-11-5-6-12(21)7-11;/h5-6,11-18H,7-9H2,1-4H3;/t11-,12+,13-,14+,15-,16-,17+,18+,21?;/m0./s1
InChIKeyBGYPLZBQEDLXLN-WGLHHOIZSA-N
XLogP2.43
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium?
The IUPAC name of [(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium (CID 11060817) is [(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium.
What is the SMILES notation for [(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium?
The canonical SMILES for [(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H]1CC2(C[C@H]3C=C[C@@H]2C3)C(=[Cr])O1.
What is the InChIKey of [(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium?
The InChIKey is BGYPLZBQEDLXLN-WGLHHOIZSA-N. The full InChI is InChI=1S/C21H28O6.Cr/c1-19(2)24-15-14(23-18-17(16(15)25-19)26-20(3,4)27-18)13-9-21(10-22-13)8-11-5-6-12(21)7-11;/h5-6,11-18H,7-9H2,1-4H3;/t11-,12+,13-,14+,15-,16-,17+,18+,21?;/m0./s1.
What are the key properties of [(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium?
[(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium has a molecular weight of 428.45 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium is sourced from PubChem (CID 11060817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).