(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-one

C20H22O6 — CID 134843624

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-one
SMILESCOC1=C/C(=C\[C@H](CO)[C@H](/C=C2/C=CC(=O)C(OC)=C2)CO)C=CC1=O
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/b13-7-,14-8-/t15-,16-/m1/s1
InChIKeyQLIILECAZPHAHT-HOSXVBLNSA-N
MW358.39 g/mol
LogP1.39
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-one

(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-one (PubChem CID 134843624) has the molecular formula C20H22O6 and a molecular weight of 358.39 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-one.

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-one
PubChem CID134843624
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
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-one
SMILESCOC1=C/C(=C\[C@H](CO)[C@H](/C=C2/C=CC(=O)C(OC)=C2)CO)C=CC1=O
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/b13-7-,14-8-/t15-,16-/m1/s1
InChIKeyQLIILECAZPHAHT-HOSXVBLNSA-N
XLogP1.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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-one with MolForge

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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-one?
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-one (CID 134843624) 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-one.
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-one?
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-one is COC1=C/C(=C\[C@H](CO)[C@H](/C=C2/C=CC(=O)C(OC)=C2)CO)C=CC1=O.
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-one?
The InChIKey is QLIILECAZPHAHT-HOSXVBLNSA-N. 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/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-one?
(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-one has a molecular weight of 358.39 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-one is sourced from PubChem (CID 134843624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).