(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C24H40O5 — CID 158740195

IUPAC(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=O)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C24H40O5/c1-14-10-9-11-24(8)20(29-24)13-19(18(5)25)28-21(26)12-15(2)23(6,7)22(27)17(4)16(14)3/h14-17,19-20H,9-13H2,1-8H3/t14-,15-,16-,17+,19-,20-,24+/m0/s1
InChIKeyIMESJAGZMBNJPG-XOYXLDFRSA-N
MW408.58 g/mol
LogP4.75
Rot. Bonds1

About (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 158740195) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID158740195
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=O)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C24H40O5/c1-14-10-9-11-24(8)20(29-24)13-19(18(5)25)28-21(26)12-15(2)23(6,7)22(27)17(4)16(14)3/h14-17,19-20H,9-13H2,1-8H3/t14-,15-,16-,17+,19-,20-,24+/m0/s1
InChIKeyIMESJAGZMBNJPG-XOYXLDFRSA-N
XLogP4.75
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 158740195) is (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC(=O)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is IMESJAGZMBNJPG-XOYXLDFRSA-N. The full InChI is InChI=1S/C24H40O5/c1-14-10-9-11-24(8)20(29-24)13-19(18(5)25)28-21(26)12-15(2)23(6,7)22(27)17(4)16(14)3/h14-17,19-20H,9-13H2,1-8H3/t14-,15-,16-,17+,19-,20-,24+/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 408.58 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7,8,8,10,11,12,16-heptamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 158740195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).