CID 100852835

C22H28O7 — CID 100852835

IUPAC—
SMILESC[C@]12CCC(=O)OC1=CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2
InChIInChI=1S/C22H28O7/c1-19-7-6-17(24)29-16(19)4-3-13-14-5-8-21(20(14,2)9-15(23)18(13)19)22(28-12-26-21)10-25-11-27-22/h4,13-14,18H,3,5-12H2,1-2H3/t13-,14+,18+,19+,20+,21-,22+/m1/s1
InChIKeyFHTMINSWFXHFIA-WQUFCNLUSA-N
MW404.46 g/mol
LogP2.68
Rot. Bonds

About CID 100852835

CID 100852835 (PubChem CID 100852835) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol.

Molecular Properties

Compound NameCID 100852835
PubChem CID100852835
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name—
SMILESC[C@]12CCC(=O)OC1=CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2
InChIInChI=1S/C22H28O7/c1-19-7-6-17(24)29-16(19)4-3-13-14-5-8-21(20(14,2)9-15(23)18(13)19)22(28-12-26-21)10-25-11-27-22/h4,13-14,18H,3,5-12H2,1-2H3/t13-,14+,18+,19+,20+,21-,22+/m1/s1
InChIKeyFHTMINSWFXHFIA-WQUFCNLUSA-N
XLogP2.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 100852835?
The IUPAC name of CID 100852835 (CID 100852835) is not available.
What is the SMILES notation for CID 100852835?
The canonical SMILES for CID 100852835 is C[C@]12CCC(=O)OC1=CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2.
What is the InChIKey of CID 100852835?
The InChIKey is FHTMINSWFXHFIA-WQUFCNLUSA-N. The full InChI is InChI=1S/C22H28O7/c1-19-7-6-17(24)29-16(19)4-3-13-14-5-8-21(20(14,2)9-15(23)18(13)19)22(28-12-26-21)10-25-11-27-22/h4,13-14,18H,3,5-12H2,1-2H3/t13-,14+,18+,19+,20+,21-,22+/m1/s1.
What are the key properties of CID 100852835?
CID 100852835 has a molecular weight of 404.46 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100852835 is sourced from PubChem (CID 100852835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).