[(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium

C20H23O6+ — CID 134843623

IUPAC[(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C=C/C(=C/[C@H](CO)[C@H](/C=C2/C=CC(=O)C(OC)=C2)CO)C=C1OC
InChIInChI=1S/C20H22O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-10,15-16,21-22H,11-12H2,1-2H3/p+1/b13-7-,14-8-/t15-,16-/m1/s1
InChIKeyQLIILECAZPHAHT-HOSXVBLNSA-O
MW359.40 g/mol
LogP1.37
Rot. Bonds7

About [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium

[(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium (PubChem CID 134843623) has the molecular formula C20H23O6+ and a molecular weight of 359.40 g/mol. Its IUPAC name is [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium.

Molecular Properties

Compound Name[(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium
PubChem CID134843623
Molecular FormulaC20H23O6+
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C=C/C(=C/[C@H](CO)[C@H](/C=C2/C=CC(=O)C(OC)=C2)CO)C=C1OC
InChIInChI=1S/C20H22O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-10,15-16,21-22H,11-12H2,1-2H3/p+1/b13-7-,14-8-/t15-,16-/m1/s1
InChIKeyQLIILECAZPHAHT-HOSXVBLNSA-O
XLogP1.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium?
The IUPAC name of [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium (CID 134843623) is [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium.
What is the SMILES notation for [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium?
The canonical SMILES for [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium is [H]/[O+]=C1\C=C/C(=C/[C@H](CO)[C@H](/C=C2/C=CC(=O)C(OC)=C2)CO)C=C1OC.
What is the InChIKey of [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium?
The InChIKey is QLIILECAZPHAHT-HOSXVBLNSA-O. The full InChI is InChI=1S/C20H22O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-10,15-16,21-22H,11-12H2,1-2H3/p+1/b13-7-,14-8-/t15-,16-/m1/s1.
What are the key properties of [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium?
[(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium has a molecular weight of 359.40 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(2S,3S,4Z)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)butylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium is sourced from PubChem (CID 134843623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).