propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid

C18H31O7P — CID 176556234

IUPACpropan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid
SMILESC=C/C=C\C=C(/CC)O[C@H]1OC(CCP(O)OC(C)C)[C@@H](O)C(O)C1O
InChIInChI=1S/C18H31O7P/c1-5-7-8-9-13(6-2)23-18-17(21)16(20)15(19)14(24-18)10-11-26(22)25-12(3)4/h5,7-9,12,14-22H,1,6,10-11H2,2-4H3/b8-7-,13-9+/t14?,15-,16?,17?,18+,26?/m1/s1
InChIKeyHEQWBDDBMSHHSP-RVEZBIJQSA-N
MW390.41 g/mol
LogP1.97
Rot. Bonds10

About propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid

propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid (PubChem CID 176556234) has the molecular formula C18H31O7P and a molecular weight of 390.41 g/mol. Its IUPAC name is propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid.

Molecular Properties

Compound Namepropan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid
PubChem CID176556234
Molecular FormulaC18H31O7P
Molecular Weight390.41 g/mol
Exact Mass390.18
IUPAC Namepropan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid
SMILESC=C/C=C\C=C(/CC)O[C@H]1OC(CCP(O)OC(C)C)[C@@H](O)C(O)C1O
InChIInChI=1S/C18H31O7P/c1-5-7-8-9-13(6-2)23-18-17(21)16(20)15(19)14(24-18)10-11-26(22)25-12(3)4/h5,7-9,12,14-22H,1,6,10-11H2,2-4H3/b8-7-,13-9+/t14?,15-,16?,17?,18+,26?/m1/s1
InChIKeyHEQWBDDBMSHHSP-RVEZBIJQSA-N
XLogP1.97
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 176556373
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-propyloxane-2,3,4,5-tetrol
CID 143929105
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
1,1-diethoxyethane;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118873055
ethanol;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 68787195
(2R,3R,5R,6S)-2-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]ethyl]oxane-3,4,5-triol
CID 177463327

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid?
The IUPAC name of propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid (CID 176556234) is propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid.
What is the SMILES notation for propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid?
The canonical SMILES for propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid is C=C/C=C\C=C(/CC)O[C@H]1OC(CCP(O)OC(C)C)[C@@H](O)C(O)C1O.
What is the InChIKey of propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid?
The InChIKey is HEQWBDDBMSHHSP-RVEZBIJQSA-N. The full InChI is InChI=1S/C18H31O7P/c1-5-7-8-9-13(6-2)23-18-17(21)16(20)15(19)14(24-18)10-11-26(22)25-12(3)4/h5,7-9,12,14-22H,1,6,10-11H2,2-4H3/b8-7-,13-9+/t14?,15-,16?,17?,18+,26?/m1/s1.
What are the key properties of propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid?
propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid has a molecular weight of 390.41 g/mol, XLogP of 1.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxy-[2-[(3S,6R)-3,4,5-trihydroxy-6-[(3E,5Z)-octa-3,5,7-trien-3-yl]oxyoxan-2-yl]ethyl]phosphinous acid is sourced from PubChem (CID 176556234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).