(4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal

C21H34O4 — CID 11783083

IUPAC(4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal
SMILESCOCO[C@@H](CCC=O)[C@@]1(C)CCC2=C(C)CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C21H34O4/c1-15-8-9-16-13-18(23)21(4,11-10-17(15)20(16,2)3)19(7-6-12-22)25-14-24-5/h12,16,19H,6-11,13-14H2,1-5H3/t16-,19-,21-/m0/s1
InChIKeyPRPOSWVGQAZQQL-LRQRDZAKSA-N
MW350.50 g/mol
LogP4.47
Rot. Bonds7

About (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal

(4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal (PubChem CID 11783083) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal.

Molecular Properties

Compound Name(4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal
PubChem CID11783083
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal
SMILESCOCO[C@@H](CCC=O)[C@@]1(C)CCC2=C(C)CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C21H34O4/c1-15-8-9-16-13-18(23)21(4,11-10-17(15)20(16,2)3)19(7-6-12-22)25-14-24-5/h12,16,19H,6-11,13-14H2,1-5H3/t16-,19-,21-/m0/s1
InChIKeyPRPOSWVGQAZQQL-LRQRDZAKSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal?
The IUPAC name of (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal (CID 11783083) is (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal.
What is the SMILES notation for (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal?
The canonical SMILES for (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal is COCO[C@@H](CCC=O)[C@@]1(C)CCC2=C(C)CC[C@@H](CC1=O)C2(C)C.
What is the InChIKey of (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal?
The InChIKey is PRPOSWVGQAZQQL-LRQRDZAKSA-N. The full InChI is InChI=1S/C21H34O4/c1-15-8-9-16-13-18(23)21(4,11-10-17(15)20(16,2)3)19(7-6-12-22)25-14-24-5/h12,16,19H,6-11,13-14H2,1-5H3/t16-,19-,21-/m0/s1.
What are the key properties of (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal?
(4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal has a molecular weight of 350.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methoxymethoxy)-4-[(4R,7S)-4,10,11,11-tetramethyl-5-oxo-4-bicyclo[5.3.1]undec-1(10)-enyl]butanal is sourced from PubChem (CID 11783083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).