CID 123309809

C20H25O4+ — CID 123309809

IUPAC—
SMILESC[C@]12CC=C3C(CC[C@@]45CC6(CC[C@@]34O5)OCCO6)C1C[CH+]C2=O
InChIInChI=1S/C20H25O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h3,5,13-14H,2,4,6-12H2,1H3/q+1/t13?,14?,17-,18+,20+/m0/s1
InChIKeyNGIULFHCQJYUGA-XCLTWERCSA-N
MW329.42 g/mol
LogP2.96
Rot. Bonds

About CID 123309809

CID 123309809 (PubChem CID 123309809) has the molecular formula C20H25O4+ and a molecular weight of 329.42 g/mol.

Molecular Properties

Compound NameCID 123309809
PubChem CID123309809
Molecular FormulaC20H25O4+
Molecular Weight329.42 g/mol
Exact Mass329.17
IUPAC Name—
SMILESC[C@]12CC=C3C(CC[C@@]45CC6(CC[C@@]34O5)OCCO6)C1C[CH+]C2=O
InChIInChI=1S/C20H25O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h3,5,13-14H,2,4,6-12H2,1H3/q+1/t13?,14?,17-,18+,20+/m0/s1
InChIKeyNGIULFHCQJYUGA-XCLTWERCSA-N
XLogP2.96
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1'R,5'S,9'S,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 87393646
ethane;(1'R,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 145160695
(6'R)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 11221329
CID 88567010
CID 88567010
(1'R,5'S,6'S,9'S,10'S,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 11450400
(1'S,5'S,6'R,9'R,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 54192588
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396
5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395
(1'S,5'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340397
CID 59204340
CID 59204340
methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate
CID 54411971
CID 144519404
CID 144519404

Frequently Asked Questions

What is the IUPAC name of CID 123309809?
The IUPAC name of CID 123309809 (CID 123309809) is not available.
What is the SMILES notation for CID 123309809?
The canonical SMILES for CID 123309809 is C[C@]12CC=C3C(CC[C@@]45CC6(CC[C@@]34O5)OCCO6)C1C[CH+]C2=O.
What is the InChIKey of CID 123309809?
The InChIKey is NGIULFHCQJYUGA-XCLTWERCSA-N. The full InChI is InChI=1S/C20H25O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h3,5,13-14H,2,4,6-12H2,1H3/q+1/t13?,14?,17-,18+,20+/m0/s1.
What are the key properties of CID 123309809?
CID 123309809 has a molecular weight of 329.42 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123309809 is sourced from PubChem (CID 123309809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).