(1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol

C33H61ClO3Si2 — CID 146020477

IUPAC(1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol
SMILESCC(C)[Si](O[C@H]1C[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C1)[C@@H]1C3(CC3)[C@H]2C=C(Cl)[C@]1(C)O)(C(C)C)C(C)C
InChIInChI=1S/C33H61ClO3Si2/c1-19(2)38(20(3)4,21(5)6)36-25-16-26-28-18-29(34)32(13,35)31(33(28)14-15-33)27(17-25)30(26)37-39(22(7)8,23(9)10)24(11)12/h18-28,30-31,35H,14-17H2,1-13H3/t25-,26-,27-,28-,30+,31-,32-/m0/s1
InChIKeyQSBRQOZTBSNKTG-HGCYATDZSA-N
MW597.47 g/mol
LogP10.05
Rot. Bonds10

About (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol

(1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol (PubChem CID 146020477) has the molecular formula C33H61ClO3Si2 and a molecular weight of 597.47 g/mol. Its IUPAC name is (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol.

Molecular Properties

Compound Name(1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol
PubChem CID146020477
Molecular FormulaC33H61ClO3Si2
Molecular Weight597.47 g/mol
Exact Mass596.38
IUPAC Name(1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol
SMILESCC(C)[Si](O[C@H]1C[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C1)[C@@H]1C3(CC3)[C@H]2C=C(Cl)[C@]1(C)O)(C(C)C)C(C)C
InChIInChI=1S/C33H61ClO3Si2/c1-19(2)38(20(3)4,21(5)6)36-25-16-26-28-18-29(34)32(13,35)31(33(28)14-15-33)27(17-25)30(26)37-39(22(7)8,23(9)10)24(11)12/h18-28,30-31,35H,14-17H2,1-13H3/t25-,26-,27-,28-,30+,31-,32-/m0/s1
InChIKeyQSBRQOZTBSNKTG-HGCYATDZSA-N
XLogP10.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol with MolForge

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Related Compounds

(1'R,2'R,3'S,6'S,7'S,11'R)-3'-methyl-11'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol
CID 146019015
tert-butyl-[(1'R,2'R,4'S,6'S,7'R,10'S,12'R)-9'-chloro-10'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodec-8-ene]-4'-yl]oxy-dimethylsilane
CID 146020462
(1'R,2'R,3'S,6'S,7'S,11'S)-3'-methyl-11'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol
CID 10318265
tert-butyl-[(1'S,2'R,4'S,6'S,7'R,10'S,12'R)-9'-chloro-10'-methyl-12'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[5.3.1.12,6]dodec-8-ene]-4'-yl]oxy-dimethylsilane
CID 11145949

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol?
The IUPAC name of (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol (CID 146020477) is (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol.
What is the SMILES notation for (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol?
The canonical SMILES for (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol is CC(C)[Si](O[C@H]1C[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C1)[C@@H]1C3(CC3)[C@H]2C=C(Cl)[C@]1(C)O)(C(C)C)C(C)C.
What is the InChIKey of (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol?
The InChIKey is QSBRQOZTBSNKTG-HGCYATDZSA-N. The full InChI is InChI=1S/C33H61ClO3Si2/c1-19(2)38(20(3)4,21(5)6)36-25-16-26-28-18-29(34)32(13,35)31(33(28)14-15-33)27(17-25)30(26)37-39(22(7)8,23(9)10)24(11)12/h18-28,30-31,35H,14-17H2,1-13H3/t25-,26-,27-,28-,30+,31-,32-/m0/s1.
What are the key properties of (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol?
(1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol has a molecular weight of 597.47 g/mol, XLogP of 10.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'R,6'R,7'S,9'S,11'R)-4'-chloro-3'-methyl-9',11'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,12'-tricyclo[5.3.1.12,6]dodec-4-ene]-3'-ol is sourced from PubChem (CID 146020477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).