(2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal

C20H34O7 — CID 11825217

IUPAC(2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal
SMILESCOCO[C@@H]([C@H](CC(C)(C)/C=C/C=C/C=O)OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H34O7/c1-19(2,10-8-7-9-11-21)12-16(24-14-22-5)18(25-15-23-6)17-13-26-20(3,4)27-17/h7-11,16-18H,12-15H2,1-6H3/b9-7+,10-8+/t16-,17+,18-/m0/s1
InChIKeyPCSBLFWHJRZVNC-CCJLRUKKSA-N
MW386.49 g/mol
LogP2.84
Rot. Bonds13

About (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal

(2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal (PubChem CID 11825217) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal.

Molecular Properties

Compound Name(2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal
PubChem CID11825217
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name(2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal
SMILESCOCO[C@@H]([C@H](CC(C)(C)/C=C/C=C/C=O)OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H34O7/c1-19(2,10-8-7-9-11-21)12-16(24-14-22-5)18(25-15-23-6)17-13-26-20(3,4)27-17/h7-11,16-18H,12-15H2,1-6H3/b9-7+,10-8+/t16-,17+,18-/m0/s1
InChIKeyPCSBLFWHJRZVNC-CCJLRUKKSA-N
XLogP2.84
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal?
The IUPAC name of (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal (CID 11825217) is (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal.
What is the SMILES notation for (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal?
The canonical SMILES for (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal is COCO[C@@H]([C@H](CC(C)(C)/C=C/C=C/C=O)OCOC)[C@H]1COC(C)(C)O1.
What is the InChIKey of (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal?
The InChIKey is PCSBLFWHJRZVNC-CCJLRUKKSA-N. The full InChI is InChI=1S/C20H34O7/c1-19(2,10-8-7-9-11-21)12-16(24-14-22-5)18(25-15-23-6)17-13-26-20(3,4)27-17/h7-11,16-18H,12-15H2,1-6H3/b9-7+,10-8+/t16-,17+,18-/m0/s1.
What are the key properties of (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal?
(2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal has a molecular weight of 386.49 g/mol, XLogP of 2.84, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal is sourced from PubChem (CID 11825217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).