6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one

C39H54O9 — CID 164675207

IUPAC6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one
SMILESCO[C@@H](CCCC[C@H](O)c1ccccc1)[C@@H](/C=C/[C@H](C)[C@@H]1O[C@H](c2ccccc2)O[C@H]([C@@H](OC)C2=C(C)C(=O)OC(C)(C)O2)[C@@H]1C)OC
InChIInChI=1S/C39H54O9/c1-25(23-24-32(43-7)31(42-6)22-16-15-21-30(40)28-17-11-9-12-18-28)33-26(2)34(46-38(45-33)29-19-13-10-14-20-29)36(44-8)35-27(3)37(41)48-39(4,5)47-35/h9-14,17-20,23-26,30-34,36,38,40H,15-16,21-22H2,1-8H3/b24-23+/t25-,26+,30-,31-,32+,33-,34-,36+,38-/m0/s1
InChIKeyXFMNIWOYNZVOTG-LNUJXTGWSA-N
MW666.85 g/mol
LogP7.22
Rot. Bonds16

About 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one

6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one (PubChem CID 164675207) has the molecular formula C39H54O9 and a molecular weight of 666.85 g/mol. Its IUPAC name is 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one
PubChem CID164675207
Molecular FormulaC39H54O9
Molecular Weight666.85 g/mol
Exact Mass666.38
IUPAC Name6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one
SMILESCO[C@@H](CCCC[C@H](O)c1ccccc1)[C@@H](/C=C/[C@H](C)[C@@H]1O[C@H](c2ccccc2)O[C@H]([C@@H](OC)C2=C(C)C(=O)OC(C)(C)O2)[C@@H]1C)OC
InChIInChI=1S/C39H54O9/c1-25(23-24-32(43-7)31(42-6)22-16-15-21-30(40)28-17-11-9-12-18-28)33-26(2)34(46-38(45-33)29-19-13-10-14-20-29)36(44-8)35-27(3)37(41)48-39(4,5)47-35/h9-14,17-20,23-26,30-34,36,38,40H,15-16,21-22H2,1-8H3/b24-23+/t25-,26+,30-,31-,32+,33-,34-,36+,38-/m0/s1
InChIKeyXFMNIWOYNZVOTG-LNUJXTGWSA-N
XLogP7.22
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one with MolForge

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Related Compounds

6-[(2R)-2-hydroxy-2-phenylethyl]-2,2,5-trimethyl-1,3-dioxin-4-one
CID 101353722
1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one
CID 10446163
6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 6710162
(1R)-1-phenyloctan-1-ol
CID 12794259
(1S)-1-phenylpentan-1-ol
CID 6992754
methoxy-[5-(2-methylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 123770104
(4aR,6R,8R,8aR)-6-[(2S)-2,3-dimethoxypropyl]-7,7-dimethyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol
CID 10761412
5-methyl-1-phenylhexan-1-ol
CID 10997859
methyl (E,4S)-4-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 10062811
5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 15535898
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
(2S,3R)-3-methoxy-2-phenyl-1-trimethylsilyldecan-1-one
CID 101192098

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one (CID 164675207) is 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one is CO[C@@H](CCCC[C@H](O)c1ccccc1)[C@@H](/C=C/[C@H](C)[C@@H]1O[C@H](c2ccccc2)O[C@H]([C@@H](OC)C2=C(C)C(=O)OC(C)(C)O2)[C@@H]1C)OC.
What is the InChIKey of 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one?
The InChIKey is XFMNIWOYNZVOTG-LNUJXTGWSA-N. The full InChI is InChI=1S/C39H54O9/c1-25(23-24-32(43-7)31(42-6)22-16-15-21-30(40)28-17-11-9-12-18-28)33-26(2)34(46-38(45-33)29-19-13-10-14-20-29)36(44-8)35-27(3)37(41)48-39(4,5)47-35/h9-14,17-20,23-26,30-34,36,38,40H,15-16,21-22H2,1-8H3/b24-23+/t25-,26+,30-,31-,32+,33-,34-,36+,38-/m0/s1.
What are the key properties of 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one?
6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one has a molecular weight of 666.85 g/mol, XLogP of 7.22, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-[(2S,4S,5R,6S)-6-[(E,2S,5R,6S,11S)-11-hydroxy-5,6-dimethoxy-11-phenylundec-3-en-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]-methoxymethyl]-2,2,5-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 164675207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).