(1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C24H38O7 — CID 145467080

IUPAC(1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-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[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C24H38O7/c1-9-18-24(7)17(10-19(25)31-24)15(4)20(26)13(2)11-23(6,29-8)12-14(3)21(27)16(5)22(28)30-18/h13-18H,9-12H2,1-8H3/t13-,14-,15-,16-,17-,18-,23-,24+/m1/s1
InChIKeySOTDOITVJSLPDA-GPWFFCERSA-N
MW438.56 g/mol
LogP3.51
Rot. Bonds2

About (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 145467080) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID145467080
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name(1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-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[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C24H38O7/c1-9-18-24(7)17(10-19(25)31-24)15(4)20(26)13(2)11-23(6,29-8)12-14(3)21(27)16(5)22(28)30-18/h13-18H,9-12H2,1-8H3/t13-,14-,15-,16-,17-,18-,23-,24+/m1/s1
InChIKeySOTDOITVJSLPDA-GPWFFCERSA-N
XLogP3.51
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.51
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,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate
CID 162914431
[(4R,5R,6S,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2R)-2-methyl-3-oxopentanoate
CID 162914432
(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 143220806
[(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate
CID 10938133
diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate
CID 134867413
methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate
CID 154718117
Micromelone A
CID 24799687
(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
Ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate
CID 59888145
(1R,2R,4R,7R,8S,9R,10R,12R,14S)-7-ethyl-8,9-dihydroxy-14-methoxy-2,4,8,10,12,16-hexamethyl-6,17-dioxabicyclo[12.3.0]heptadecane-3,5,11-trione
CID 67753557
(3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one
CID 70294846
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 145467080) is (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-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[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C.
What is the InChIKey of (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is SOTDOITVJSLPDA-GPWFFCERSA-N. The full InChI is InChI=1S/C24H38O7/c1-9-18-24(7)17(10-19(25)31-24)15(4)20(26)13(2)11-23(6,29-8)12-14(3)21(27)16(5)22(28)30-18/h13-18H,9-12H2,1-8H3/t13-,14-,15-,16-,17-,18-,23-,24+/m1/s1.
What are the key properties of (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 438.56 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 145467080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).