(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

C24H40O5Si — CID 10812852

IUPAC(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
SMILESC[C@@H]1CC(=O)[C@H](O)[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/C24H40O5Si/c1-13-10-15(25)19(26)22(5)14(13)11-17(29-30(8,9)21(2,3)4)23(6)16(22)12-18-24(7,28-18)20(23)27/h13-14,16-19,26H,10-12H2,1-9H3/t13-,14+,16-,17-,18+,19+,22+,23+,24+/m1/s1
InChIKeyYAJYQMVVVUATPC-CRXPPILXSA-N
MW436.67 g/mol
LogP4.13
Rot. Bonds2

About (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

(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 (PubChem CID 10812852) has the molecular formula C24H40O5Si and a molecular weight of 436.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10812852
Molecular FormulaC24H40O5Si
Molecular Weight436.67 g/mol
Exact Mass436.26
IUPAC Name(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
SMILESC[C@@H]1CC(=O)[C@H](O)[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/C24H40O5Si/c1-13-10-15(25)19(26)22(5)14(13)11-17(29-30(8,9)21(2,3)4)23(6)16(22)12-18-24(7,28-18)20(23)27/h13-14,16-19,26H,10-12H2,1-9H3/t13-,14+,16-,17-,18+,19+,22+,23+,24+/m1/s1
InChIKeyYAJYQMVVVUATPC-CRXPPILXSA-N
XLogP4.13
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
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-3-hydroxy-2,6,10,12-tetramethyl-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-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
CID 10554129
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile
CID 10318051
(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one
CID 23584626
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 71573791
(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 125034530
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 56946000
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC(=O)[C@H](O)[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-3-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione?
The InChIKey is YAJYQMVVVUATPC-CRXPPILXSA-N. The full InChI is InChI=1S/C24H40O5Si/c1-13-10-15(25)19(26)22(5)14(13)11-17(29-30(8,9)21(2,3)4)23(6)16(22)12-18-24(7,28-18)20(23)27/h13-14,16-19,26H,10-12H2,1-9H3/t13-,14+,16-,17-,18+,19+,22+,23+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.67 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 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-3-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione is sourced from PubChem (CID 10812852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).