(3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal

C50H72O11Si — CID 10653228

IUPAC(3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal
SMILESCOCO[C@H]1C(=O)[C@H](C)[C@@H]([C@@](COCc2ccc(OC)cc2)(OCc2ccccc2)[C@@H](CC=O)OCc2ccc(OC)cc2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]1C2(C)C
InChIInChI=1S/C50H72O11Si/c1-35-42(29-44(61-62(10,11)47(2,3)4)50(53)27-25-41(48(50,5)6)46(45(35)52)59-34-54-7)49(60-32-36-15-13-12-14-16-36,33-57-30-37-17-21-39(55-8)22-18-37)43(26-28-51)58-31-38-19-23-40(56-9)24-20-38/h12-24,28,35,41-44,46,53H,25-27,29-34H2,1-11H3/t35-,41-,42+,43-,44+,46-,49-,50-/m1/s1
InChIKeyVLOTVMMSEUOTMA-FNAJXBHBSA-N
MW877.20 g/mol
LogP9.12
Rot. Bonds21

About (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal

(3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal (PubChem CID 10653228) has the molecular formula C50H72O11Si and a molecular weight of 877.20 g/mol. Its IUPAC name is (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal.

Molecular Properties

Compound Name(3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal
PubChem CID10653228
Molecular FormulaC50H72O11Si
Molecular Weight877.20 g/mol
Exact Mass876.48
IUPAC Name(3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal
SMILESCOCO[C@H]1C(=O)[C@H](C)[C@@H]([C@@](COCc2ccc(OC)cc2)(OCc2ccccc2)[C@@H](CC=O)OCc2ccc(OC)cc2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]1C2(C)C
InChIInChI=1S/C50H72O11Si/c1-35-42(29-44(61-62(10,11)47(2,3)4)50(53)27-25-41(48(50,5)6)46(45(35)52)59-34-54-7)49(60-32-36-15-13-12-14-16-36,33-57-30-37-17-21-39(55-8)22-18-37)43(26-28-51)58-31-38-19-23-40(56-9)24-20-38/h12-24,28,35,41-44,46,53H,25-27,29-34H2,1-11H3/t35-,41-,42+,43-,44+,46-,49-,50-/m1/s1
InChIKeyVLOTVMMSEUOTMA-FNAJXBHBSA-N
XLogP9.12
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.20
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal with MolForge

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Related Compounds

(1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 10557552
(1S,2R,4S,5S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-[(4S)-4-[(1S,2R)-2-hydroxy-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 125034060
(1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol
CID 99694895
(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,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 10555184
(1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one
CID 99694893
(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal
CID 53362814
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500
(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one
CID 99772630
(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1R,2S,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one
CID 99961732
[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate
CID 11007016
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 (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal?
The IUPAC name of (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal (CID 10653228) is (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal.
What is the SMILES notation for (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal?
The canonical SMILES for (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal is COCO[C@H]1C(=O)[C@H](C)[C@@H]([C@@](COCc2ccc(OC)cc2)(OCc2ccccc2)[C@@H](CC=O)OCc2ccc(OC)cc2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]1C2(C)C.
What is the InChIKey of (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal?
The InChIKey is VLOTVMMSEUOTMA-FNAJXBHBSA-N. The full InChI is InChI=1S/C50H72O11Si/c1-35-42(29-44(61-62(10,11)47(2,3)4)50(53)27-25-41(48(50,5)6)46(45(35)52)59-34-54-7)49(60-32-36-15-13-12-14-16-36,33-57-30-37-17-21-39(55-8)22-18-37)43(26-28-51)58-31-38-19-23-40(56-9)24-20-38/h12-24,28,35,41-44,46,53H,25-27,29-34H2,1-11H3/t35-,41-,42+,43-,44+,46-,49-,50-/m1/s1.
What are the key properties of (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal?
(3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal has a molecular weight of 877.20 g/mol, XLogP of 9.12, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal is sourced from PubChem (CID 10653228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).