(E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione

C44H62O8Si — CID 71154073

IUPAC(E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
SMILESCOc1ccc(COC/C=C/C(C)(C)C(=O)CC(=O)C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C44H62O8Si/c1-33(50-31-34-15-12-11-13-16-34)41(51-32-36-19-23-39(48-8)24-20-36)29-40(52-53(9,10)43(2,3)4)27-37(45)28-42(46)44(5,6)25-14-26-49-30-35-17-21-38(47-7)22-18-35/h11-25,33,40-41H,26-32H2,1-10H3/b25-14+/t33-,40+,41?/m1/s1
InChIKeyDTXGXKVJZHNJPV-LXBOEXSOSA-N
MW747.06 g/mol
LogP9.69
Rot. Bonds23

About (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione

(E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione (PubChem CID 71154073) has the molecular formula C44H62O8Si and a molecular weight of 747.06 g/mol. Its IUPAC name is (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione.

Molecular Properties

Compound Name(E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
PubChem CID71154073
Molecular FormulaC44H62O8Si
Molecular Weight747.06 g/mol
Exact Mass746.42
IUPAC Name(E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
SMILESCOc1ccc(COC/C=C/C(C)(C)C(=O)CC(=O)C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C44H62O8Si/c1-33(50-31-34-15-12-11-13-16-34)41(51-32-36-19-23-39(48-8)24-20-36)29-40(52-53(9,10)43(2,3)4)27-37(45)28-42(46)44(5,6)25-14-26-49-30-35-17-21-38(47-7)22-18-35/h11-25,33,40-41H,26-32H2,1-10H3/b25-14+/t33-,40+,41?/m1/s1
InChIKeyDTXGXKVJZHNJPV-LXBOEXSOSA-N
XLogP9.69
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.06
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
CID 11192974
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
(4R,6R,7R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-phenylmethoxyoctan-2-one
CID 139249750
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
CID 16732375
(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one
CID 58932908
methyl 2-[(2S,3S,6S)-3-hydroxy-2-methoxy-2-[5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-4-ylidene]acetate
CID 123411457
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(2R,3R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal
CID 101042600
tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
CID 66938059
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040

Frequently Asked Questions

What is the IUPAC name of (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione?
The IUPAC name of (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione (CID 71154073) is (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione.
What is the SMILES notation for (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione?
The canonical SMILES for (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione is COc1ccc(COC/C=C/C(C)(C)C(=O)CC(=O)C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione?
The InChIKey is DTXGXKVJZHNJPV-LXBOEXSOSA-N. The full InChI is InChI=1S/C44H62O8Si/c1-33(50-31-34-15-12-11-13-16-34)41(51-32-36-19-23-39(48-8)24-20-36)29-40(52-53(9,10)43(2,3)4)27-37(45)28-42(46)44(5,6)25-14-26-49-30-35-17-21-38(47-7)22-18-35/h11-25,33,40-41H,26-32H2,1-10H3/b25-14+/t33-,40+,41?/m1/s1.
What are the key properties of (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione?
(E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione has a molecular weight of 747.06 g/mol, XLogP of 9.69, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione is sourced from PubChem (CID 71154073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).