ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate

C37H56O9 — CID 102516736

IUPACditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
SMILESC=C1C(CCCCCCCCC)=C(O)O[C@]12C[C@H](C(=O)OC(C)(C)C)[C@@](CCOCc1ccc(OC)cc1)(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C37H56O9/c1-10-11-12-13-14-15-16-17-29-26(2)37(44-31(29)38)24-30(32(39)43-34(3,4)5)36(46-37,33(40)45-35(6,7)8)22-23-42-25-27-18-20-28(41-9)21-19-27/h18-21,30,38H,2,10-17,22-25H2,1,3-9H3/t30-,36+,37+/m1/s1
InChIKeyVXCAJXCIZPJGBK-DWGJTKHESA-N
MW644.85 g/mol
LogP8.25
Rot. Bonds16

About ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate

ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate (PubChem CID 102516736) has the molecular formula C37H56O9 and a molecular weight of 644.85 g/mol. Its IUPAC name is ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
PubChem CID102516736
Molecular FormulaC37H56O9
Molecular Weight644.85 g/mol
Exact Mass644.39
IUPAC Nameditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
SMILESC=C1C(CCCCCCCCC)=C(O)O[C@]12C[C@H](C(=O)OC(C)(C)C)[C@@](CCOCc1ccc(OC)cc1)(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C37H56O9/c1-10-11-12-13-14-15-16-17-29-26(2)37(44-31(29)38)24-30(32(39)43-34(3,4)5)36(46-37,33(40)45-35(6,7)8)22-23-42-25-27-18-20-28(41-9)21-19-27/h18-21,30,38H,2,10-17,22-25H2,1,3-9H3/t30-,36+,37+/m1/s1
InChIKeyVXCAJXCIZPJGBK-DWGJTKHESA-N
XLogP8.25
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.85
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate with MolForge

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Related Compounds

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(2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate (CID 102516736) is ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate is C=C1C(CCCCCCCCC)=C(O)O[C@]12C[C@H](C(=O)OC(C)(C)C)[C@@](CCOCc1ccc(OC)cc1)(C(=O)OC(C)(C)C)O2.
What is the InChIKey of ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate?
The InChIKey is VXCAJXCIZPJGBK-DWGJTKHESA-N. The full InChI is InChI=1S/C37H56O9/c1-10-11-12-13-14-15-16-17-29-26(2)37(44-31(29)38)24-30(32(39)43-34(3,4)5)36(46-37,33(40)45-35(6,7)8)22-23-42-25-27-18-20-28(41-9)21-19-27/h18-21,30,38H,2,10-17,22-25H2,1,3-9H3/t30-,36+,37+/m1/s1.
What are the key properties of ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate?
ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate has a molecular weight of 644.85 g/mol, XLogP of 8.25, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate is sourced from PubChem (CID 102516736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).