CID 90717019

C11H15BO4 — CID 90717019

IUPAC—
SMILES[B]C1OC(COC(=C)C)C(O)C1OCC#C
InChIInChI=1S/C11H15BO4/c1-4-5-14-10-9(13)8(16-11(10)12)6-15-7(2)3/h1,8-11,13H,2,5-6H2,3H3
InChIKeyBREYRGUJBISVEC-UHFFFAOYSA-N
MW222.05 g/mol
LogP-0.19
Rot. Bonds5

About CID 90717019

CID 90717019 (PubChem CID 90717019) has the molecular formula C11H15BO4 and a molecular weight of 222.05 g/mol.

Molecular Properties

Compound NameCID 90717019
PubChem CID90717019
Molecular FormulaC11H15BO4
Molecular Weight222.05 g/mol
Exact Mass222.11
IUPAC Name—
SMILES[B]C1OC(COC(=C)C)C(O)C1OCC#C
InChIInChI=1S/C11H15BO4/c1-4-5-14-10-9(13)8(16-11(10)12)6-15-7(2)3/h1,8-11,13H,2,5-6H2,3H3
InChIKeyBREYRGUJBISVEC-UHFFFAOYSA-N
XLogP-0.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
CID 134186031
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecaacetyloxy-10,15,20,25,30,35,40-heptakis(acetyloxymethyl)-55-prop-2-ynoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl acetate
CID 71528679
[(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 121370107
2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol
CID 149018534
[4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134865251
[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
CID 146170073
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-prop-2-ynoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156595618
(1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,48,49-dodecol
CID 25197458
(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol
CID 87171059
(2R,3R,4R,5R)-5-hexyl-2-methoxy-4-prop-2-ynoxyoxolan-3-ol
CID 10890525
[(2R,3S,6R)-3-hydroxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
CID 10611945

Frequently Asked Questions

What is the IUPAC name of CID 90717019?
The IUPAC name of CID 90717019 (CID 90717019) is not available.
What is the SMILES notation for CID 90717019?
The canonical SMILES for CID 90717019 is [B]C1OC(COC(=C)C)C(O)C1OCC#C.
What is the InChIKey of CID 90717019?
The InChIKey is BREYRGUJBISVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO4/c1-4-5-14-10-9(13)8(16-11(10)12)6-15-7(2)3/h1,8-11,13H,2,5-6H2,3H3.
What are the key properties of CID 90717019?
CID 90717019 has a molecular weight of 222.05 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90717019 is sourced from PubChem (CID 90717019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).