(2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal

C17H34O7 — CID 16732978

IUPAC(2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal
SMILESCOCO[C@@H](C[C@H](OC)C(C)C=O)[C@H](C)[C@H](CC(OC)OC)OC
InChIInChI=1S/C17H34O7/c1-12(10-18)14(20-4)8-16(24-11-19-3)13(2)15(21-5)9-17(22-6)23-7/h10,12-17H,8-9,11H2,1-7H3/t12?,13-,14+,15+,16+/m1/s1
InChIKeyNDBBUKLVECHWOK-LQFWQHRQSA-N
MW350.45 g/mol
LogP1.88
Rot. Bonds15

About (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal

(2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal (PubChem CID 16732978) has the molecular formula C17H34O7 and a molecular weight of 350.45 g/mol. Its IUPAC name is (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal.

Molecular Properties

Compound Name(2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal
PubChem CID16732978
Molecular FormulaC17H34O7
Molecular Weight350.45 g/mol
Exact Mass350.23
IUPAC Name(2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal
SMILESCOCO[C@@H](C[C@H](OC)C(C)C=O)[C@H](C)[C@H](CC(OC)OC)OC
InChIInChI=1S/C17H34O7/c1-12(10-18)14(20-4)8-16(24-11-19-3)13(2)15(21-5)9-17(22-6)23-7/h10,12-17H,8-9,11H2,1-7H3/t12?,13-,14+,15+,16+/m1/s1
InChIKeyNDBBUKLVECHWOK-LQFWQHRQSA-N
XLogP1.88
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.88
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal?
The IUPAC name of (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal (CID 16732978) is (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal.
What is the SMILES notation for (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal?
The canonical SMILES for (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal is COCO[C@@H](C[C@H](OC)C(C)C=O)[C@H](C)[C@H](CC(OC)OC)OC.
What is the InChIKey of (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal?
The InChIKey is NDBBUKLVECHWOK-LQFWQHRQSA-N. The full InChI is InChI=1S/C17H34O7/c1-12(10-18)14(20-4)8-16(24-11-19-3)13(2)15(21-5)9-17(22-6)23-7/h10,12-17H,8-9,11H2,1-7H3/t12?,13-,14+,15+,16+/m1/s1.
What are the key properties of (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal?
(2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal has a molecular weight of 350.45 g/mol, XLogP of 1.88, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal is sourced from PubChem (CID 16732978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).