CID 162112972

C29H48B3NO15 — CID 162112972

IUPAC—
SMILESCCC(=O)O.[B][C@@H]1CC(O)[C@H](CO)O1.[B][C@@H]1CC(OC(=O)CC)[C@H](COC(=O)CC)O1.[B][C@@H]1CC(OC(=O)CC)[C@H](COC(=O)CN)O1
InChIInChI=1S/C11H17BO5.C10H16BNO5.C5H9BO3.C3H6O2/c1-3-10(13)15-6-8-7(5-9(12)16-8)17-11(14)4-2;1-2-9(13)17-6-3-8(11)16-7(6)5-15-10(14)4-12;6-5-1-3(8)4(2-7)9-5;1-2-3(4)5/h7-9H,3-6H2,1-2H3;6-8H,2-5,12H2,1H3;3-5,7-8H,1-2H2;2H2,1H3,(H,4,5)/t7?,8-,9-;6?,7-,8-;3?,4-,5-;/m000./s1
InChIKeyGAXRWVQCUHVBEJ-ADHIQENPSA-N
MW683.13 g/mol
LogP-1.26
Rot. Bonds12

About CID 162112972

CID 162112972 (PubChem CID 162112972) has the molecular formula C29H48B3NO15 and a molecular weight of 683.13 g/mol.

Molecular Properties

Compound NameCID 162112972
PubChem CID162112972
Molecular FormulaC29H48B3NO15
Molecular Weight683.13 g/mol
Exact Mass683.33
IUPAC Name—
SMILESCCC(=O)O.[B][C@@H]1CC(O)[C@H](CO)O1.[B][C@@H]1CC(OC(=O)CC)[C@H](COC(=O)CC)O1.[B][C@@H]1CC(OC(=O)CC)[C@H](COC(=O)CN)O1
InChIInChI=1S/C11H17BO5.C10H16BNO5.C5H9BO3.C3H6O2/c1-3-10(13)15-6-8-7(5-9(12)16-8)17-11(14)4-2;1-2-9(13)17-6-3-8(11)16-7(6)5-15-10(14)4-12;6-5-1-3(8)4(2-7)9-5;1-2-3(4)5/h7-9H,3-6H2,1-2H3;6-8H,2-5,12H2,1H3;3-5,7-8H,1-2H2;2H2,1H3,(H,4,5)/t7?,8-,9-;6?,7-,8-;3?,4-,5-;/m000./s1
InChIKeyGAXRWVQCUHVBEJ-ADHIQENPSA-N
XLogP-1.26
TPSA236.67 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.13
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate
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[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate
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CID 59968610
CID 59968610
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 160564439
CID 159546085
CID 159546085
CID 90395432
CID 90395432
[5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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]nonatetracontan-36-yl] propanoate
CID 177477701
[(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate
CID 162450764
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
CID 101368145
[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] acetate
CID 90165528

Frequently Asked Questions

What is the IUPAC name of CID 162112972?
The IUPAC name of CID 162112972 (CID 162112972) is not available.
What is the SMILES notation for CID 162112972?
The canonical SMILES for CID 162112972 is CCC(=O)O.[B][C@@H]1CC(O)[C@H](CO)O1.[B][C@@H]1CC(OC(=O)CC)[C@H](COC(=O)CC)O1.[B][C@@H]1CC(OC(=O)CC)[C@H](COC(=O)CN)O1.
What is the InChIKey of CID 162112972?
The InChIKey is GAXRWVQCUHVBEJ-ADHIQENPSA-N. The full InChI is InChI=1S/C11H17BO5.C10H16BNO5.C5H9BO3.C3H6O2/c1-3-10(13)15-6-8-7(5-9(12)16-8)17-11(14)4-2;1-2-9(13)17-6-3-8(11)16-7(6)5-15-10(14)4-12;6-5-1-3(8)4(2-7)9-5;1-2-3(4)5/h7-9H,3-6H2,1-2H3;6-8H,2-5,12H2,1H3;3-5,7-8H,1-2H2;2H2,1H3,(H,4,5)/t7?,8-,9-;6?,7-,8-;3?,4-,5-;/m000./s1.
What are the key properties of CID 162112972?
CID 162112972 has a molecular weight of 683.13 g/mol, XLogP of -1.26, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162112972 is sourced from PubChem (CID 162112972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).