(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol

C14H18O4 — CID 56646956

IUPAC(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
SMILESOC[C@@H](O)C(O)CC#CCOCc1ccccc1
InChIInChI=1S/C14H18O4/c15-10-14(17)13(16)8-4-5-9-18-11-12-6-2-1-3-7-12/h1-3,6-7,13-17H,8-11H2/t13?,14-/m1/s1
InChIKeyZTIZNADIUFWPSJ-ARLHGKGLSA-N
MW250.29 g/mol
LogP0.31
Rot. Bonds6

About (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol

(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol (PubChem CID 56646956) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol.

Molecular Properties

Compound Name(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
PubChem CID56646956
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
SMILESOC[C@@H](O)C(O)CC#CCOCc1ccccc1
InChIInChI=1S/C14H18O4/c15-10-14(17)13(16)8-4-5-9-18-11-12-6-2-1-3-7-12/h1-3,6-7,13-17H,8-11H2/t13?,14-/m1/s1
InChIKeyZTIZNADIUFWPSJ-ARLHGKGLSA-N
XLogP0.31
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 56646910
2-phenyl-7-phenylmethoxyhept-5-yn-3-ol
CID 56646905
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CID 10930944
(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
CID 44557551
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol
CID 101113557
8-phenylmethoxyoct-1-en-6-yne-3,5-diol
CID 10514573
(3R)-1-phenylmethoxyhept-5-yn-3-ol
CID 142182731
7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol
CID 56647739
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
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CID 101350837

Frequently Asked Questions

What is the IUPAC name of (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol?
The IUPAC name of (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol (CID 56646956) is (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol.
What is the SMILES notation for (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol?
The canonical SMILES for (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol is OC[C@@H](O)C(O)CC#CCOCc1ccccc1.
What is the InChIKey of (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol?
The InChIKey is ZTIZNADIUFWPSJ-ARLHGKGLSA-N. The full InChI is InChI=1S/C14H18O4/c15-10-14(17)13(16)8-4-5-9-18-11-12-6-2-1-3-7-12/h1-3,6-7,13-17H,8-11H2/t13?,14-/m1/s1.
What are the key properties of (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol?
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol has a molecular weight of 250.29 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol is sourced from PubChem (CID 56646956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).