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

C17H29O6P — CID 118281314

IUPACethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate
SMILESC=PO[C@@H](CCO)C[C@@H]1CC(=C)C[C@H](C[C@@H](O)CC(=O)OCC)O1
InChIInChI=1S/C17H29O6P/c1-4-21-17(20)10-13(19)9-15-7-12(2)8-16(22-15)11-14(5-6-18)23-24-3/h13-16,18-19H,2-11H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyRKDKYGPMZPSJGY-QXSJWSMHSA-N
MW360.39 g/mol
LogP2.25
Rot. Bonds11

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

ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate (PubChem CID 118281314) has the molecular formula C17H29O6P and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate
PubChem CID118281314
Molecular FormulaC17H29O6P
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Nameethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate
SMILESC=PO[C@@H](CCO)C[C@@H]1CC(=C)C[C@H](C[C@@H](O)CC(=O)OCC)O1
InChIInChI=1S/C17H29O6P/c1-4-21-17(20)10-13(19)9-15-7-12(2)8-16(22-15)11-14(5-6-18)23-24-3/h13-16,18-19H,2-11H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyRKDKYGPMZPSJGY-QXSJWSMHSA-N
XLogP2.25
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate (CID 118281314) is ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate is C=PO[C@@H](CCO)C[C@@H]1CC(=C)C[C@H](C[C@@H](O)CC(=O)OCC)O1.
What is the InChIKey of ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate?
The InChIKey is RKDKYGPMZPSJGY-QXSJWSMHSA-N. The full InChI is InChI=1S/C17H29O6P/c1-4-21-17(20)10-13(19)9-15-7-12(2)8-16(22-15)11-14(5-6-18)23-24-3/h13-16,18-19H,2-11H2,1H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate?
ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate has a molecular weight of 360.39 g/mol, XLogP of 2.25, 11 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-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate is sourced from PubChem (CID 118281314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).