(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

C24H40O8 — CID 67753557

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]2OC(C)C[C@@]2(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C24H40O8/c1-9-17-23(7,29)20(27)14(4)18(25)12(2)10-24(30-8)11-13(3)31-21(24)15(5)19(26)16(6)22(28)32-17/h12-17,20-21,27,29H,9-11H2,1-8H3/t12-,13?,14+,15+,16-,17-,20-,21-,23-,24+/m1/s1
InChIKeyXAHKIARESYTKIA-JXOOHSARSA-N
MW456.58 g/mol
LogP2.07
Rot. Bonds2

About (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

(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 (PubChem CID 67753557) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67753557
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]2OC(C)C[C@@]2(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C24H40O8/c1-9-17-23(7,29)20(27)14(4)18(25)12(2)10-24(30-8)11-13(3)31-21(24)15(5)19(26)16(6)22(28)32-17/h12-17,20-21,27,29H,9-11H2,1-8H3/t12-,13?,14+,15+,16-,17-,20-,21-,23-,24+/m1/s1
InChIKeyXAHKIARESYTKIA-JXOOHSARSA-N
XLogP2.07
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]2OC(C)C[C@@]2(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is XAHKIARESYTKIA-JXOOHSARSA-N. The full InChI is InChI=1S/C24H40O8/c1-9-17-23(7,29)20(27)14(4)18(25)12(2)10-24(30-8)11-13(3)31-21(24)15(5)19(26)16(6)22(28)32-17/h12-17,20-21,27,29H,9-11H2,1-8H3/t12-,13?,14+,15+,16-,17-,20-,21-,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.58 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67753557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).