CID 11812267

C25H30O7 — CID 11812267

IUPAC—
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](OC(=O)/C=C/c3ccccc3)[C@H](C)CO1)[C@]21CO1
InChIInChI=1S/C25H30O7/c1-16-14-29-25(13-21(16)31-22(26)11-8-17-6-4-3-5-7-17)24(15-30-24)19-10-9-18(23(27)28-2)12-20(19)32-25/h3-8,11,16,18-21H,9-10,12-15H2,1-2H3/b11-8+/t16-,18+,19+,20-,21+,24+,25+/m1/s1
InChIKeyFTFBXBYKTCZEQG-LCHNRCQGSA-N
MW442.51 g/mol
LogP3.12
Rot. Bonds4

About CID 11812267

CID 11812267 (PubChem CID 11812267) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol.

Molecular Properties

Compound NameCID 11812267
PubChem CID11812267
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name—
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](OC(=O)/C=C/c3ccccc3)[C@H](C)CO1)[C@]21CO1
InChIInChI=1S/C25H30O7/c1-16-14-29-25(13-21(16)31-22(26)11-8-17-6-4-3-5-7-17)24(15-30-24)19-10-9-18(23(27)28-2)12-20(19)32-25/h3-8,11,16,18-21H,9-10,12-15H2,1-2H3/b11-8+/t16-,18+,19+,20-,21+,24+,25+/m1/s1
InChIKeyFTFBXBYKTCZEQG-LCHNRCQGSA-N
XLogP3.12
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11812267?
The IUPAC name of CID 11812267 (CID 11812267) is not available.
What is the SMILES notation for CID 11812267?
The canonical SMILES for CID 11812267 is COC(=O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](OC(=O)/C=C/c3ccccc3)[C@H](C)CO1)[C@]21CO1.
What is the InChIKey of CID 11812267?
The InChIKey is FTFBXBYKTCZEQG-LCHNRCQGSA-N. The full InChI is InChI=1S/C25H30O7/c1-16-14-29-25(13-21(16)31-22(26)11-8-17-6-4-3-5-7-17)24(15-30-24)19-10-9-18(23(27)28-2)12-20(19)32-25/h3-8,11,16,18-21H,9-10,12-15H2,1-2H3/b11-8+/t16-,18+,19+,20-,21+,24+,25+/m1/s1.
What are the key properties of CID 11812267?
CID 11812267 has a molecular weight of 442.51 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11812267 is sourced from PubChem (CID 11812267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).