(4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one

C38H52O8 — CID 11192998

IUPAC(4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one
SMILESC#C[C@H](C[C@H](O)CC(=O)C[C@@H]1C[C@H](/C=C/[C@H](C)[C@@H](OCc2ccc(OC)cc2)C(C)C)OC(C)(C)O1)OCc1ccc(OC)cc1
InChIInChI=1S/C38H52O8/c1-9-32(43-24-28-11-16-33(41-7)17-12-28)21-30(39)20-31(40)22-36-23-35(45-38(5,6)46-36)15-10-27(4)37(26(2)3)44-25-29-13-18-34(42-8)19-14-29/h1,10-19,26-27,30,32,35-37,39H,20-25H2,2-8H3/b15-10+/t27-,30+,32+,35-,36+,37-/m0/s1
InChIKeyLOVUIJXWIBJUGU-OAQQVWGDSA-N
MW636.83 g/mol
LogP6.67
Rot. Bonds18

About (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one

(4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one (PubChem CID 11192998) has the molecular formula C38H52O8 and a molecular weight of 636.83 g/mol. Its IUPAC name is (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one.

Molecular Properties

Compound Name(4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one
PubChem CID11192998
Molecular FormulaC38H52O8
Molecular Weight636.83 g/mol
Exact Mass636.37
IUPAC Name(4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one
SMILESC#C[C@H](C[C@H](O)CC(=O)C[C@@H]1C[C@H](/C=C/[C@H](C)[C@@H](OCc2ccc(OC)cc2)C(C)C)OC(C)(C)O1)OCc1ccc(OC)cc1
InChIInChI=1S/C38H52O8/c1-9-32(43-24-28-11-16-33(41-7)17-12-28)21-30(39)20-31(40)22-36-23-35(45-38(5,6)46-36)15-10-27(4)37(26(2)3)44-25-29-13-18-34(42-8)19-14-29/h1,10-19,26-27,30,32,35-37,39H,20-25H2,2-8H3/b15-10+/t27-,30+,32+,35-,36+,37-/m0/s1
InChIKeyLOVUIJXWIBJUGU-OAQQVWGDSA-N
XLogP6.67
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde
CID 11774764
(4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one
CID 54752476
(3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol
CID 11254081
(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal
CID 11346435
(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol
CID 102512005
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(2E,4E,6E)-8-[(4S,5S,6R)-6-[[(2R,4R,6R)-6-[(2R)-3-[(4S,6R)-6-[[(4R,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]octa-2,4,6-trienal
CID 54752637
2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium
CID 11274339
[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102351377
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
(2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
CID 102278627
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one?
The IUPAC name of (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one (CID 11192998) is (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one.
What is the SMILES notation for (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one?
The canonical SMILES for (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one is C#C[C@H](C[C@H](O)CC(=O)C[C@@H]1C[C@H](/C=C/[C@H](C)[C@@H](OCc2ccc(OC)cc2)C(C)C)OC(C)(C)O1)OCc1ccc(OC)cc1.
What is the InChIKey of (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one?
The InChIKey is LOVUIJXWIBJUGU-OAQQVWGDSA-N. The full InChI is InChI=1S/C38H52O8/c1-9-32(43-24-28-11-16-33(41-7)17-12-28)21-30(39)20-31(40)22-36-23-35(45-38(5,6)46-36)15-10-27(4)37(26(2)3)44-25-29-13-18-34(42-8)19-14-29/h1,10-19,26-27,30,32,35-37,39H,20-25H2,2-8H3/b15-10+/t27-,30+,32+,35-,36+,37-/m0/s1.
What are the key properties of (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one?
(4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one has a molecular weight of 636.83 g/mol, XLogP of 6.67, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one is sourced from PubChem (CID 11192998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).