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

C38H48O8 — CID 11192974

IUPAC(E,9R,11R,12R)-9-hydroxy-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](O)C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C38H48O8/c1-28(45-26-29-10-7-6-8-11-29)36(46-27-31-14-18-35(43-5)19-15-31)23-32(39)22-33(40)24-37(41)38(2,3)20-9-21-44-25-30-12-16-34(42-4)17-13-30/h6-20,28,32,36,39H,21-27H2,1-5H3/b20-9+/t28-,32+,36-/m1/s1
InChIKeyIHBFKFYDYICZDJ-NVMKGFTOSA-N
MW632.79 g/mol
LogP6.66
Rot. Bonds21

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

(E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione (PubChem CID 11192974) has the molecular formula C38H48O8 and a molecular weight of 632.79 g/mol. Its IUPAC name is (E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione.

Molecular Properties

Compound Name(E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
PubChem CID11192974
Molecular FormulaC38H48O8
Molecular Weight632.79 g/mol
Exact Mass632.33
IUPAC Name(E,9R,11R,12R)-9-hydroxy-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](O)C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C38H48O8/c1-28(45-26-29-10-7-6-8-11-29)36(46-27-31-14-18-35(43-5)19-15-31)23-32(39)22-33(40)24-37(41)38(2,3)20-9-21-44-25-30-12-16-34(42-4)17-13-30/h6-20,28,32,36,39H,21-27H2,1-5H3/b20-9+/t28-,32+,36-/m1/s1
InChIKeyIHBFKFYDYICZDJ-NVMKGFTOSA-N
XLogP6.66
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 56.66
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(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
(4R,6R,7R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-phenylmethoxyoctan-2-one
CID 139249750
(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
methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate
CID 10962482
tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
CID 141144688
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
[(Z)-4-phenylmethoxybut-2-enyl] 2-(4-methoxyphenyl)acetate
CID 101184767
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121460479
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212

Frequently Asked Questions

What is the IUPAC name of (E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione?
The IUPAC name of (E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione (CID 11192974) is (E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione.
What is the SMILES notation for (E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione?
The canonical SMILES for (E,9R,11R,12R)-9-hydroxy-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](O)C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)cc1.
What is the InChIKey of (E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione?
The InChIKey is IHBFKFYDYICZDJ-NVMKGFTOSA-N. The full InChI is InChI=1S/C38H48O8/c1-28(45-26-29-10-7-6-8-11-29)36(46-27-31-14-18-35(43-5)19-15-31)23-32(39)22-33(40)24-37(41)38(2,3)20-9-21-44-25-30-12-16-34(42-4)17-13-30/h6-20,28,32,36,39H,21-27H2,1-5H3/b20-9+/t28-,32+,36-/m1/s1.
What are the key properties of (E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione?
(E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione has a molecular weight of 632.79 g/mol, XLogP of 6.66, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione is sourced from PubChem (CID 11192974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).