(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one

C38H50O6Si — CID 67817959

IUPAC(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
SMILESCOc1ccc(COC2C(OCc3ccccc3)/C=C\C(=O)C(OCc3ccccc3)C(O[Si](C)(C)C(C)(C)C)C2(C)C)cc1
InChIInChI=1S/C38H50O6Si/c1-37(2,3)45(7,8)44-36-34(42-26-29-17-13-10-14-18-29)32(39)23-24-33(41-25-28-15-11-9-12-16-28)35(38(36,4)5)43-27-30-19-21-31(40-6)22-20-30/h9-24,33-36H,25-27H2,1-8H3/b24-23-
InChIKeyQDJKQFIMDPXRDZ-VHXPQNKSSA-N
MW630.90 g/mol
LogP8.31
Rot. Bonds12

About (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one

(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one (PubChem CID 67817959) has the molecular formula C38H50O6Si and a molecular weight of 630.90 g/mol. Its IUPAC name is (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one.

Molecular Properties

Compound Name(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
PubChem CID67817959
Molecular FormulaC38H50O6Si
Molecular Weight630.90 g/mol
Exact Mass630.34
IUPAC Name(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
SMILESCOc1ccc(COC2C(OCc3ccccc3)/C=C\C(=O)C(OCc3ccccc3)C(O[Si](C)(C)C(C)(C)C)C2(C)C)cc1
InChIInChI=1S/C38H50O6Si/c1-37(2,3)45(7,8)44-36-34(42-26-29-17-13-10-14-18-29)32(39)23-24-33(41-25-28-15-11-9-12-16-28)35(38(36,4)5)43-27-30-19-21-31(40-6)22-20-30/h9-24,33-36H,25-27H2,1-8H3/b24-23-
InChIKeyQDJKQFIMDPXRDZ-VHXPQNKSSA-N
XLogP8.31
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
[(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
(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
4,5-bis(phenylmethoxy)cyclopent-2-en-1-one
CID 11098401
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430
(3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidine-2,5-dione
CID 102282449
(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
CID 139676948
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(3R,4S)-4-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10379085
(3aR,4R,5R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,7,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]dioxol-6-one
CID 11648370
(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
CID 10787877

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one?
The IUPAC name of (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one (CID 67817959) is (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one.
What is the SMILES notation for (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one?
The canonical SMILES for (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one is COc1ccc(COC2C(OCc3ccccc3)/C=C\C(=O)C(OCc3ccccc3)C(O[Si](C)(C)C(C)(C)C)C2(C)C)cc1.
What is the InChIKey of (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one?
The InChIKey is QDJKQFIMDPXRDZ-VHXPQNKSSA-N. The full InChI is InChI=1S/C38H50O6Si/c1-37(2,3)45(7,8)44-36-34(42-26-29-17-13-10-14-18-29)32(39)23-24-33(41-25-28-15-11-9-12-16-28)35(38(36,4)5)43-27-30-19-21-31(40-6)22-20-30/h9-24,33-36H,25-27H2,1-8H3/b24-23-.
What are the key properties of (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one?
(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one has a molecular weight of 630.90 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one is sourced from PubChem (CID 67817959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).