(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione

C31H46O5Si — CID 10554129

IUPAC(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
SMILESC[C@@H]1CC(=O)[C@H](OCc2ccccc2)[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C31H46O5Si/c1-19-15-22(32)26(34-18-20-13-11-10-12-14-20)29(5)21(19)16-24(36-37(8,9)28(2,3)4)30(6)23(29)17-25-31(7,35-25)27(30)33/h10-14,19,21,23-26H,15-18H2,1-9H3/t19-,21+,23-,24-,25+,26+,29+,30+,31+/m1/s1
InChIKeyOYLDDLFQKXGSOD-LKYWOXLGSA-N
MW526.79 g/mol
LogP6.35
Rot. Bonds5

About (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione

(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione (PubChem CID 10554129) has the molecular formula C31H46O5Si and a molecular weight of 526.79 g/mol. Its IUPAC name is (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione.

Molecular Properties

Compound Name(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
PubChem CID10554129
Molecular FormulaC31H46O5Si
Molecular Weight526.79 g/mol
Exact Mass526.31
IUPAC Name(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
SMILESC[C@@H]1CC(=O)[C@H](OCc2ccccc2)[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C31H46O5Si/c1-19-15-22(32)26(34-18-20-13-11-10-12-14-20)29(5)21(19)16-24(36-37(8,9)28(2,3)4)30(6)23(29)17-25-31(7,35-25)27(30)33/h10-14,19,21,23-26H,15-18H2,1-9H3/t19-,21+,23-,24-,25+,26+,29+,30+,31+/m1/s1
InChIKeyOYLDDLFQKXGSOD-LKYWOXLGSA-N
XLogP6.35
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione with MolForge

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Related Compounds

(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
CID 10812852
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
CID 10906137
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
tert-butyl-dimethyl-[[1-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 117070284
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 11265435
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one
CID 102168649
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione?
The IUPAC name of (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione (CID 10554129) is (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione.
What is the SMILES notation for (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione?
The canonical SMILES for (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione is C[C@@H]1CC(=O)[C@H](OCc2ccccc2)[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)[C@@]3(C)O[C@H]3C[C@@H]12.
What is the InChIKey of (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione?
The InChIKey is OYLDDLFQKXGSOD-LKYWOXLGSA-N. The full InChI is InChI=1S/C31H46O5Si/c1-19-15-22(32)26(34-18-20-13-11-10-12-14-20)29(5)21(19)16-24(36-37(8,9)28(2,3)4)30(6)23(29)17-25-31(7,35-25)27(30)33/h10-14,19,21,23-26H,15-18H2,1-9H3/t19-,21+,23-,24-,25+,26+,29+,30+,31+/m1/s1.
What are the key properties of (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione?
(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione has a molecular weight of 526.79 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione is sourced from PubChem (CID 10554129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).