ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate

C16H29O6P — CID 130359524

IUPACethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)OCC)O[C@H](C[C@H](CCO)OP)C1
InChIInChI=1S/C16H29O6P/c1-3-20-16(19)9-12(18)8-14-6-11(2)7-15(21-14)10-13(22-23)4-5-17/h12-15,17-18H,2-10,23H2,1H3/t12-,13+,14-,15+/m1/s1
InChIKeyVYIVXBJKLQNQIU-BARDWOONSA-N
MW348.38 g/mol
LogP1.74
Rot. Bonds10

About ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate

ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate (PubChem CID 130359524) has the molecular formula C16H29O6P and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate
PubChem CID130359524
Molecular FormulaC16H29O6P
Molecular Weight348.38 g/mol
Exact Mass348.17
IUPAC Nameethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)OCC)O[C@H](C[C@H](CCO)OP)C1
InChIInChI=1S/C16H29O6P/c1-3-20-16(19)9-12(18)8-14-6-11(2)7-15(21-14)10-13(22-23)4-5-17/h12-15,17-18H,2-10,23H2,1H3/t12-,13+,14-,15+/m1/s1
InChIKeyVYIVXBJKLQNQIU-BARDWOONSA-N
XLogP1.74
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl [(2R,4S,6R)-6-allyl-4-hydroxytetrahydro-2H-pyran-2-yl]acetate
CID 24794383
methyl 2-[(2R,4S,6S)-4-hydroxy-6-prop-2-enyloxan-2-yl]acetate
CID 11769844
(3R)-3-hydroxy-4-[(2R,6R)-4-methylidene-6-[2-[phosphanyl(sulfanyl)boranyl]oxyethyl]oxan-2-yl]butanoic acid
CID 57559035
CID 89173134
CID 89173134
2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
CID 89385080
ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate
CID 118281314
ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate
CID 118281318
Ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate
CID 143880229
methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate
CID 71489650
methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trimethylsilylmethylidene)oxan-2-yl]hexanoate
CID 71489977
methyl (5S)-5-hydroxy-6-[(2S,4Z,6R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trimethylsilylmethylidene)oxan-2-yl]hexanoate
CID 71489978
methyl 2-[(2S,4S,6R)-4-hydroxy-6-prop-2-enyloxan-2-yl]acetate
CID 101034930

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate (CID 130359524) is ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate is C=C1C[C@H](C[C@@H](O)CC(=O)OCC)O[C@H](C[C@H](CCO)OP)C1.
What is the InChIKey of ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate?
The InChIKey is VYIVXBJKLQNQIU-BARDWOONSA-N. The full InChI is InChI=1S/C16H29O6P/c1-3-20-16(19)9-12(18)8-14-6-11(2)7-15(21-14)10-13(22-23)4-5-17/h12-15,17-18H,2-10,23H2,1H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate?
ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate has a molecular weight of 348.38 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate is sourced from PubChem (CID 130359524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).