CID 88971700

C22H32O7 — CID 88971700

IUPAC—
SMILESC=C(C)C(=O)OC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C22H32O7/c1-14(2)19(23)24-13-15-16-17(27-21(26-16)9-5-3-6-10-21)18-20(25-15)29-22(28-18)11-7-4-8-12-22/h15-18,20H,1,3-13H2,2H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyUHCLMDUBCOXIQZ-BFMVXSJESA-N
MW408.49 g/mol
LogP3.35
Rot. Bonds3

About CID 88971700

CID 88971700 (PubChem CID 88971700) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol.

Molecular Properties

Compound NameCID 88971700
PubChem CID88971700
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name—
SMILESC=C(C)C(=O)OC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C22H32O7/c1-14(2)19(23)24-13-15-16-17(27-21(26-16)9-5-3-6-10-21)18-20(25-15)29-22(28-18)11-7-4-8-12-22/h15-18,20H,1,3-13H2,2H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyUHCLMDUBCOXIQZ-BFMVXSJESA-N
XLogP3.35
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 88971789
CID 88971789
CID 42560815
CID 42560815
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 122376222
[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 22826609
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl 2-methylprop-2-enoate
CID 140908401
CID 11888752
CID 11888752
CID 88971683
CID 88971683
CID 11893070
CID 11893070
CID 124760268
CID 124760268
CID 99657744
CID 99657744
CID 98398531
CID 98398531
CID 177499786
CID 177499786

Frequently Asked Questions

What is the IUPAC name of CID 88971700?
The IUPAC name of CID 88971700 (CID 88971700) is not available.
What is the SMILES notation for CID 88971700?
The canonical SMILES for CID 88971700 is C=C(C)C(=O)OC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of CID 88971700?
The InChIKey is UHCLMDUBCOXIQZ-BFMVXSJESA-N. The full InChI is InChI=1S/C22H32O7/c1-14(2)19(23)24-13-15-16-17(27-21(26-16)9-5-3-6-10-21)18-20(25-15)29-22(28-18)11-7-4-8-12-22/h15-18,20H,1,3-13H2,2H3/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of CID 88971700?
CID 88971700 has a molecular weight of 408.49 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88971700 is sourced from PubChem (CID 88971700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).