(1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C26H42O7 — CID 59154572

IUPAC(1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)C[C@]2(CC)CC(=O)O[C@]12C
InChIInChI=1S/C26H42O7/c1-10-20-25(8)26(11-2,14-21(28)33-25)13-19(27)15(3)12-24(7,31-9)18(6)16(4)22(29)17(5)23(30)32-20/h15-18,20H,10-14H2,1-9H3/t15-,16-,17-,18-,20-,24-,25-,26-/m1/s1
InChIKeyQAWPPPKIAOKNMT-GYTPFYLFSA-N
MW466.62 g/mol
LogP4.29
Rot. Bonds3

About (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59154572) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID59154572
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name(1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)C[C@]2(CC)CC(=O)O[C@]12C
InChIInChI=1S/C26H42O7/c1-10-20-25(8)26(11-2,14-21(28)33-25)13-19(27)15(3)12-24(7,31-9)18(6)16(4)22(29)17(5)23(30)32-20/h15-18,20H,10-14H2,1-9H3/t15-,16-,17-,18-,20-,24-,25-,26-/m1/s1
InChIKeyQAWPPPKIAOKNMT-GYTPFYLFSA-N
XLogP4.29
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Related Compounds

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CID 143220806
3-Acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
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ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
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1-O-tert-butyl 9-O-ethyl 2-acetyl-2-(3-acetyloxynonyl)nonanedioate
CID 20322308
(2R,3S,8R,10R)-3-[(2S,3R)-3-ethyl-3-hydroxy-4,4-dimethylpentan-2-yl]-2-hydroxy-8,10,12-trimethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
CID 68320674
(1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 71066652
(2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
CID 71081970
Diethyl 2-acetyl-2-(4-acetyloxynonan-2-yl)nonanedioate
CID 88807381
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59154572) is (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)C[C@]2(CC)CC(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is QAWPPPKIAOKNMT-GYTPFYLFSA-N. The full InChI is InChI=1S/C26H42O7/c1-10-20-25(8)26(11-2,14-21(28)33-25)13-19(27)15(3)12-24(7,31-9)18(6)16(4)22(29)17(5)23(30)32-20/h15-18,20H,10-14H2,1-9H3/t15-,16-,17-,18-,20-,24-,25-,26-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 466.62 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59154572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).