(4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol

C38H56O6Si — CID 102348405

IUPAC(4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol
SMILESC=C(C[C@@H](O)/C=C/C(C)(C)C1=CCC[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCOCc2ccccc2)O1)C[Si](C)(C)C
InChIInChI=1S/C38H56O6Si/c1-29(27-45(6,7)8)23-33(39)21-22-38(3,4)37-16-12-15-35(44-37)24-36(42-26-32-17-19-34(40-5)20-18-32)30(2)43-28-41-25-31-13-10-9-11-14-31/h9-11,13-14,16-22,30,33,35-36,39H,1,12,15,23-28H2,2-8H3/b22-21+/t30-,33+,35+,36-/m1/s1
InChIKeyMHGITENAOZDUSQ-JNQGWJJGSA-N
MW636.95 g/mol
LogP8.84
Rot. Bonds19

About (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol

(4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol (PubChem CID 102348405) has the molecular formula C38H56O6Si and a molecular weight of 636.95 g/mol. Its IUPAC name is (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol.

Molecular Properties

Compound Name(4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol
PubChem CID102348405
Molecular FormulaC38H56O6Si
Molecular Weight636.95 g/mol
Exact Mass636.38
IUPAC Name(4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol
SMILESC=C(C[C@@H](O)/C=C/C(C)(C)C1=CCC[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCOCc2ccccc2)O1)C[Si](C)(C)C
InChIInChI=1S/C38H56O6Si/c1-29(27-45(6,7)8)23-33(39)21-22-38(3,4)37-16-12-15-35(44-37)24-36(42-26-32-17-19-34(40-5)20-18-32)30(2)43-28-41-25-31-13-10-9-11-14-31/h9-11,13-14,16-22,30,33,35-36,39H,1,12,15,23-28H2,2-8H3/b22-21+/t30-,33+,35+,36-/m1/s1
InChIKeyMHGITENAOZDUSQ-JNQGWJJGSA-N
XLogP8.84
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.95
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol?
The IUPAC name of (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol (CID 102348405) is (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol.
What is the SMILES notation for (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol?
The canonical SMILES for (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol is C=C(C[C@@H](O)/C=C/C(C)(C)C1=CCC[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCOCc2ccccc2)O1)C[Si](C)(C)C.
What is the InChIKey of (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol?
The InChIKey is MHGITENAOZDUSQ-JNQGWJJGSA-N. The full InChI is InChI=1S/C38H56O6Si/c1-29(27-45(6,7)8)23-33(39)21-22-38(3,4)37-16-12-15-35(44-37)24-36(42-26-32-17-19-34(40-5)20-18-32)30(2)43-28-41-25-31-13-10-9-11-14-31/h9-11,13-14,16-22,30,33,35-36,39H,1,12,15,23-28H2,2-8H3/b22-21+/t30-,33+,35+,36-/m1/s1.
What are the key properties of (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol?
(4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol has a molecular weight of 636.95 g/mol, XLogP of 8.84, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E)-7-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-7-methyl-2-(trimethylsilylmethyl)octa-1,5-dien-4-ol is sourced from PubChem (CID 102348405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).