(1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one

C33H47BrO6Si — CID 52918513

IUPAC(1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one
SMILESC=CC[C@@H]1C(=O)[C@H](Br)[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@@H]4[C@@H](C=C)[C@]13O2
InChIInChI=1S/C33H47BrO6Si/c1-10-15-23-25(35)29(34)32(20-37-41(8,9)30(3,4)5)18-24-26(36-19-21-16-13-12-14-17-21)28-27(38-31(6,7)39-28)22(11-2)33(23,24)40-32/h10-14,16-17,22-24,26-29H,1-2,15,18-20H2,3-9H3/t22-,23-,24+,26-,27-,28-,29+,32-,33+/m1/s1
InChIKeyBOZRDNBNHQIDEI-OIPRHVGOSA-N
MW647.72 g/mol
LogP6.98
Rot. Bonds9

About (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one

(1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one (PubChem CID 52918513) has the molecular formula C33H47BrO6Si and a molecular weight of 647.72 g/mol. Its IUPAC name is (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one.

Molecular Properties

Compound Name(1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one
PubChem CID52918513
Molecular FormulaC33H47BrO6Si
Molecular Weight647.72 g/mol
Exact Mass646.23
IUPAC Name(1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one
SMILESC=CC[C@@H]1C(=O)[C@H](Br)[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@@H]4[C@@H](C=C)[C@]13O2
InChIInChI=1S/C33H47BrO6Si/c1-10-15-23-25(35)29(34)32(20-37-41(8,9)30(3,4)5)18-24-26(36-19-21-16-13-12-14-17-21)28-27(38-31(6,7)39-28)22(11-2)33(23,24)40-32/h10-14,16-17,22-24,26-29H,1-2,15,18-20H2,3-9H3/t22-,23-,24+,26-,27-,28-,29+,32-,33+/m1/s1
InChIKeyBOZRDNBNHQIDEI-OIPRHVGOSA-N
XLogP6.98
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one with MolForge

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Related Compounds

[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
CID 10864187
(3aR,4R,4aS,8S,9aS,10R,10aR)-10-(Benzyloxy)-6-((tert-butyldimethylsilyl)oxy)-8-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyl-4-vinyl-3a,4,9,9a,10,10a-hexahydro-4a,8-epoxycyclohepta[4,5]benzo[1,2-d][1,3]dioxol-5(8H)-one
CID 52918474
(((3aR,4R,4aS,7R,8R,9aS,10R,10aR)-5-Allyl-10-(benzyloxy)-7-bromo-6-((tert-butyldimethylsilyl)oxy)-2,2-dimethyl-4-vinyl-3a,4,7,8,9,9a,10,10a-octahydro-4a,8-epoxycyclohepta[4,5]benzo[1,2-d][1,3]dioxol-8-yl)methoxy)(tert-butyl)dimethylsilane
CID 52918500
(2S,3aR,4S,5R,6aS,7R,7aR,10aR,11R,11aR,11bR)-7-(Benzyloxy)-4-bromo-5-(((tert-butyldimethylsilyl)oxy)methyl)-3a-hydroxy-2,9,9-trimethyl-3-oxododecahydro-1H-5,11a-epoxyazuleno[4',5':4,5]benzo[1,2-d][1,3]dioxole-11-carbaldehyde
CID 52918514
(3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one
CID 56934689
(1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
CID 11157225
(1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
CID 11214908
(1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one
CID 11354328
(1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
CID 11432358
(3aS,4S,5S,5aR,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-9a-trimethylsilyloxy-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one
CID 71479464
1-[(1S,3R,4R,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 101091930
1-[(1R,3R,4R,5S,6R,7R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 102427761

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one?
The IUPAC name of (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one (CID 52918513) is (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one.
What is the SMILES notation for (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one?
The canonical SMILES for (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one is C=CC[C@@H]1C(=O)[C@H](Br)[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@@H]4[C@@H](C=C)[C@]13O2.
What is the InChIKey of (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one?
The InChIKey is BOZRDNBNHQIDEI-OIPRHVGOSA-N. The full InChI is InChI=1S/C33H47BrO6Si/c1-10-15-23-25(35)29(34)32(20-37-41(8,9)30(3,4)5)18-24-26(36-19-21-16-13-12-14-17-21)28-27(38-31(6,7)39-28)22(11-2)33(23,24)40-32/h10-14,16-17,22-24,26-29H,1-2,15,18-20H2,3-9H3/t22-,23-,24+,26-,27-,28-,29+,32-,33+/m1/s1.
What are the key properties of (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one?
(1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one has a molecular weight of 647.72 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7R,8R,9S,11R,12R,14S)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-one is sourced from PubChem (CID 52918513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).