(1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one

C44H72O4Si2 — CID 146020448

IUPAC(1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one
SMILESCC(C)[Si](OC1C[C@@H]2C(=O)[C@H](C1)[C@H]1C=C[C@@H]2C12CC2)(C(C)C)C(C)C.CC(C)[Si](OC1C[C@@H]2C(=O)[C@H](C1)[C@H]1C=C[C@@H]2C12CC2)(C(C)C)C(C)C
InChIInChI=1S/2C22H36O2Si/c2*1-13(2)25(14(3)4,15(5)6)24-16-11-17-19-7-8-20(22(19)9-10-22)18(12-16)21(17)23/h2*7-8,13-20H,9-12H2,1-6H3/t2*16?,17-,18+,19-,20+
InChIKeyLRBMQHNWBCZTAM-IQTPTMAJSA-N
MW721.23 g/mol
LogP11.48
Rot. Bonds10

About (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one

(1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one (PubChem CID 146020448) has the molecular formula C44H72O4Si2 and a molecular weight of 721.23 g/mol. Its IUPAC name is (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one.

Molecular Properties

Compound Name(1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one
PubChem CID146020448
Molecular FormulaC44H72O4Si2
Molecular Weight721.23 g/mol
Exact Mass720.50
IUPAC Name(1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one
SMILESCC(C)[Si](OC1C[C@@H]2C(=O)[C@H](C1)[C@H]1C=C[C@@H]2C12CC2)(C(C)C)C(C)C.CC(C)[Si](OC1C[C@@H]2C(=O)[C@H](C1)[C@H]1C=C[C@@H]2C12CC2)(C(C)C)C(C)C
InChIInChI=1S/2C22H36O2Si/c2*1-13(2)25(14(3)4,15(5)6)24-16-11-17-19-7-8-20(22(19)9-10-22)18(12-16)21(17)23/h2*7-8,13-20H,9-12H2,1-6H3/t2*16?,17-,18+,19-,20+
InChIKeyLRBMQHNWBCZTAM-IQTPTMAJSA-N
XLogP11.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.23
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,6R)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
CID 10990189
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CID 11817669
5-tri(propan-2-yl)silyloxy-1,3-diazinan-2-one
CID 86703131
(1R,2R,6S,7S)-4-propan-2-ylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 949855
(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 11772501
(1S,2S,5S)-2-tri(propan-2-yl)silyloxybicyclo[3.2.1]oct-6-en-3-one
CID 101073665
4-methylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 4534981
tert-butyl-dimethyl-[(1R,6R)-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-yl]oxysilane
CID 102052246
[3-tri(propan-2-yl)silyloxycyclopentanecarbonyl] 3-tri(propan-2-yl)silyloxycyclopentane-1-carboxylate
CID 141308142
(1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one
CID 177489575
2-[(1R,2R)-2-tri(propan-2-yl)silyloxycyclopropyl]isoindole-1,3-dione
CID 42637666
cis-(1R,4R)-2-propan-2-ylidene-4-tri(propan-2-yl)silyloxycyclopentan-1-ol
CID 102196549

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one?
The IUPAC name of (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one (CID 146020448) is (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one.
What is the SMILES notation for (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one?
The canonical SMILES for (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one is CC(C)[Si](OC1C[C@@H]2C(=O)[C@H](C1)[C@H]1C=C[C@@H]2C12CC2)(C(C)C)C(C)C.CC(C)[Si](OC1C[C@@H]2C(=O)[C@H](C1)[C@H]1C=C[C@@H]2C12CC2)(C(C)C)C(C)C.
What is the InChIKey of (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one?
The InChIKey is LRBMQHNWBCZTAM-IQTPTMAJSA-N. The full InChI is InChI=1S/2C22H36O2Si/c2*1-13(2)25(14(3)4,15(5)6)24-16-11-17-19-7-8-20(22(19)9-10-22)18(12-16)21(17)23/h2*7-8,13-20H,9-12H2,1-6H3/t2*16?,17-,18+,19-,20+.
What are the key properties of (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one?
(1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one has a molecular weight of 721.23 g/mol, XLogP of 11.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one is sourced from PubChem (CID 146020448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).