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

C24H40O6 — CID 158802194

IUPAC(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCO[C@H]1CC(=O)O[C@H](C(C)=O)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C24H40O6/c1-14-10-9-11-24(7)20(30-24)12-18(17(4)25)29-21(26)13-19(28-8)23(5,6)22(27)16(3)15(14)2/h14-16,18-20H,9-13H2,1-8H3/t14-,15-,16+,18-,19-,20-,24+/m0/s1
InChIKeyITPYAYBPXDUWSB-OUVSBTFQSA-N
MW424.58 g/mol
LogP4.13
Rot. Bonds2

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

(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 158802194) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID158802194
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCO[C@H]1CC(=O)O[C@H](C(C)=O)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C24H40O6/c1-14-10-9-11-24(7)20(30-24)12-18(17(4)25)29-21(26)13-19(28-8)23(5,6)22(27)16(3)15(14)2/h14-16,18-20H,9-13H2,1-8H3/t14-,15-,16+,18-,19-,20-,24+/m0/s1
InChIKeyITPYAYBPXDUWSB-OUVSBTFQSA-N
XLogP4.13
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate
CID 23631395
14-Ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione
CID 163020255
3-Acetyl-8,8,10,12,16-pentamethyl-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 18343631
3,3,5-Trimethyl-4-ethoxycarbonyl-5,6-epoxy-cyclohexanone
CID 21430989
8,8,12,16-Tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 21914213
2-Acetyl-6,10-dihydroxy-7,7,9,11,15-pentamethyl-3,16-dioxabicyclo[13.1.0]hexadecane-4,8-dione
CID 44223667
8,8,10,12-Tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 53727020
1,2,2,3-Tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 54554674
Ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate
CID 59927298
15-Acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione
CID 70821211
1-Butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87444210
[1,6,9-Trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 87729864

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 158802194) is (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-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-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CO[C@H]1CC(=O)O[C@H](C(C)=O)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C1(C)C.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is ITPYAYBPXDUWSB-OUVSBTFQSA-N. The full InChI is InChI=1S/C24H40O6/c1-14-10-9-11-24(7)20(30-24)12-18(17(4)25)29-21(26)13-19(28-8)23(5,6)22(27)16(3)15(14)2/h14-16,18-20H,9-13H2,1-8H3/t14-,15-,16+,18-,19-,20-,24+/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 424.58 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,12S,16R)-3-acetyl-7-methoxy-8,8,10,11,12,16-hexamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 158802194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).