ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate

C35H60O4Si2 — CID 146020459

IUPACethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate
SMILESCCOC(=O)[C@H]1CCC(O[Si](C)(C)C(C)(C)C)=C2C[C@H]3[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]([C@H]21)[C@@H]1C=C[C@H]3C12CC2
InChIInChI=1S/C35H60O4Si2/c1-13-37-33(36)24-14-17-29(38-40(11,12)34(8,9)10)26-20-25-27-15-16-28(35(27)18-19-35)31(30(24)26)32(25)39-41(21(2)3,22(4)5)23(6)7/h15-16,21-25,27-28,30-32H,13-14,17-20H2,1-12H3/t24-,25+,27+,28-,30-,31-,32-/m0/s1
InChIKeyVFBFPCWYHRUAHK-QPMQFFIHSA-N
MW601.03 g/mol
LogP9.64
Rot. Bonds9

About ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate

ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate (PubChem CID 146020459) has the molecular formula C35H60O4Si2 and a molecular weight of 601.03 g/mol. Its IUPAC name is ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate
PubChem CID146020459
Molecular FormulaC35H60O4Si2
Molecular Weight601.03 g/mol
Exact Mass600.40
IUPAC Nameethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate
SMILESCCOC(=O)[C@H]1CCC(O[Si](C)(C)C(C)(C)C)=C2C[C@H]3[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]([C@H]21)[C@@H]1C=C[C@H]3C12CC2
InChIInChI=1S/C35H60O4Si2/c1-13-37-33(36)24-14-17-29(38-40(11,12)34(8,9)10)26-20-25-27-15-16-28(35(27)18-19-35)31(30(24)26)32(25)39-41(21(2)3,22(4)5)23(6)7/h15-16,21-25,27-28,30-32H,13-14,17-20H2,1-12H3/t24-,25+,27+,28-,30-,31-,32-/m0/s1
InChIKeyVFBFPCWYHRUAHK-QPMQFFIHSA-N
XLogP9.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.03
LogP ≤ 59.64
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'}

Analyze ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 71546756
(1S,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-10-cyclohexa-1,3-dien-1-yl-6-methyl-4-oxatricyclo[4.4.0.02,10]decan-3-one
CID 134872890
(1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one
CID 134916294
ethyl (1'R,2'S,3'S,9'R,10'R,11'S,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-11'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,12-diene]-3'-carboxylate
CID 146020472
ethyl (1'R,2'S,3'S,9'R,10'R,13'R,14'R,15'S)-6'-[tert-butyl(dimethyl)silyl]oxy-12'-chloro-13'-methyl-15'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,16'-tetracyclo[7.5.1.110,14.02,7]hexadeca-6,11-diene]-3'-carboxylate
CID 146020473
(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
CID 166441854
Methyl 7-alpha,12-alpha-dihydroxy-4-cholestenoate, TMS
CID 91749499
3-Oxy-7alpha,12alpha-dihydroxy-5beta-cholestanoate, methyl ester-trimethylsilyl ether
CID 91750775
7alpha,12alpha-Dihydroxy, 3-oxy-5beta-cholanoate, methyl ester-trimethylsilyl ether
CID 91750786
ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 12020956
ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 12020963
ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 18649651

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate?
The IUPAC name of ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate (CID 146020459) is ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate.
What is the SMILES notation for ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate?
The canonical SMILES for ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate is CCOC(=O)[C@H]1CCC(O[Si](C)(C)C(C)(C)C)=C2C[C@H]3[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]([C@H]21)[C@@H]1C=C[C@H]3C12CC2.
What is the InChIKey of ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate?
The InChIKey is VFBFPCWYHRUAHK-QPMQFFIHSA-N. The full InChI is InChI=1S/C35H60O4Si2/c1-13-37-33(36)24-14-17-29(38-40(11,12)34(8,9)10)26-20-25-27-15-16-28(35(27)18-19-35)31(30(24)26)32(25)39-41(21(2)3,22(4)5)23(6)7/h15-16,21-25,27-28,30-32H,13-14,17-20H2,1-12H3/t24-,25+,27+,28-,30-,31-,32-/m0/s1.
What are the key properties of ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate?
ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate has a molecular weight of 601.03 g/mol, XLogP of 9.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate is sourced from PubChem (CID 146020459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).