CID 125035502

C19H22O6 — CID 125035502

IUPAC—
SMILESc1ccc(CO[C@@H]2[C@H]3O[C@@H]4O[C@@H]([C@]35CCCO5)[C@]3(CCO3)[C@@H]2O4)cc1
InChIInChI=1S/C19H22O6/c1-2-5-12(6-3-1)11-20-13-14-18(7-4-9-21-18)16-19(8-10-22-19)15(13)24-17(23-14)25-16/h1-3,5-6,13-17H,4,7-11H2/t13-,14-,15-,16+,17+,18+,19+/m1/s1
InChIKeyPTBWVPWWFCVSLJ-JCTPFYOHSA-N
MW346.38 g/mol
LogP1.76
Rot. Bonds3

About CID 125035502

CID 125035502 (PubChem CID 125035502) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol.

Molecular Properties

Compound NameCID 125035502
PubChem CID125035502
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name—
SMILESc1ccc(CO[C@@H]2[C@H]3O[C@@H]4O[C@@H]([C@]35CCCO5)[C@]3(CCO3)[C@@H]2O4)cc1
InChIInChI=1S/C19H22O6/c1-2-5-12(6-3-1)11-20-13-14-18(7-4-9-21-18)16-19(8-10-22-19)15(13)24-17(23-14)25-16/h1-3,5-6,13-17H,4,7-11H2/t13-,14-,15-,16+,17+,18+,19+/m1/s1
InChIKeyPTBWVPWWFCVSLJ-JCTPFYOHSA-N
XLogP1.76
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(5R,9R)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane
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(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)oxolan-2-ol
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(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
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(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
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ethane;8-phenylmethoxy-1,4-dioxaspiro[4.5]decane
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Frequently Asked Questions

What is the IUPAC name of CID 125035502?
The IUPAC name of CID 125035502 (CID 125035502) is not available.
What is the SMILES notation for CID 125035502?
The canonical SMILES for CID 125035502 is c1ccc(CO[C@@H]2[C@H]3O[C@@H]4O[C@@H]([C@]35CCCO5)[C@]3(CCO3)[C@@H]2O4)cc1.
What is the InChIKey of CID 125035502?
The InChIKey is PTBWVPWWFCVSLJ-JCTPFYOHSA-N. The full InChI is InChI=1S/C19H22O6/c1-2-5-12(6-3-1)11-20-13-14-18(7-4-9-21-18)16-19(8-10-22-19)15(13)24-17(23-14)25-16/h1-3,5-6,13-17H,4,7-11H2/t13-,14-,15-,16+,17+,18+,19+/m1/s1.
What are the key properties of CID 125035502?
CID 125035502 has a molecular weight of 346.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 125035502 is sourced from PubChem (CID 125035502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).