[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate

C18H18O7 — CID 132554864

IUPAC[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate
SMILESC#CC(=O)OC[C@H](O)C(OCc1ccccc1)[C@@H](O)COC(=O)C#C
InChIInChI=1S/C18H18O7/c1-3-16(21)23-11-14(19)18(15(20)12-24-17(22)4-2)25-10-13-8-6-5-7-9-13/h1-2,5-9,14-15,18-20H,10-12H2/t14-,15-/m0/s1
InChIKeyDZGQLVHUNQWSKJ-GJZGRUSLSA-N
MW346.34 g/mol
LogP-0.35
Rot. Bonds9

About [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate

[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate (PubChem CID 132554864) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate.

Molecular Properties

Compound Name[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate
PubChem CID132554864
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate
SMILESC#CC(=O)OC[C@H](O)C(OCc1ccccc1)[C@@H](O)COC(=O)C#C
InChIInChI=1S/C18H18O7/c1-3-16(21)23-11-14(19)18(15(20)12-24-17(22)4-2)25-10-13-8-6-5-7-9-13/h1-2,5-9,14-15,18-20H,10-12H2/t14-,15-/m0/s1
InChIKeyDZGQLVHUNQWSKJ-GJZGRUSLSA-N
XLogP-0.35
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
[(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate
CID 164669827
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
(2R,3S,4R,5S)-6-amino-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
CID 101237223
(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol
CID 71605266
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
[(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate
CID 11350243
[(2R,3R,4R,5R)-5-azido-2-hydroxy-6-oxo-3,4-bis(phenylmethoxy)hexyl] acetate
CID 172882942

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate?
The IUPAC name of [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate (CID 132554864) is [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate.
What is the SMILES notation for [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate?
The canonical SMILES for [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate is C#CC(=O)OC[C@H](O)C(OCc1ccccc1)[C@@H](O)COC(=O)C#C.
What is the InChIKey of [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate?
The InChIKey is DZGQLVHUNQWSKJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H18O7/c1-3-16(21)23-11-14(19)18(15(20)12-24-17(22)4-2)25-10-13-8-6-5-7-9-13/h1-2,5-9,14-15,18-20H,10-12H2/t14-,15-/m0/s1.
What are the key properties of [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate?
[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate has a molecular weight of 346.34 g/mol, XLogP of -0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate is sourced from PubChem (CID 132554864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).