(1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione

C20H28O8 — CID 10386046

IUPAC(1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
SMILESC[C@]12CC[C@H]3O[C@]3(C)C(=O)OC[C@@H]3O[C@@]3(C)CC[C@H]3O[C@]3(C)C(=O)OC[C@@H]1O2
InChIInChI=1S/C20H28O8/c1-17-7-5-11-19(3,27-11)16(22)24-10-14-18(2,26-14)8-6-12-20(4,28-12)15(21)23-9-13(17)25-17/h11-14H,5-10H2,1-4H3/t11-,12-,13+,14+,17+,18+,19+,20+/m1/s1
InChIKeyUFFRLUZRNPCYMP-ZYRLMNHGSA-N
MW396.44 g/mol
LogP1.28
Rot. Bonds

About (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione

(1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione (PubChem CID 10386046) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione.

Molecular Properties

Compound Name(1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
PubChem CID10386046
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name(1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
SMILESC[C@]12CC[C@H]3O[C@]3(C)C(=O)OC[C@@H]3O[C@@]3(C)CC[C@H]3O[C@]3(C)C(=O)OC[C@@H]1O2
InChIInChI=1S/C20H28O8/c1-17-7-5-11-19(3,27-11)16(22)24-10-14-18(2,26-14)8-6-12-20(4,28-12)15(21)23-9-13(17)25-17/h11-14H,5-10H2,1-4H3/t11-,12-,13+,14+,17+,18+,19+,20+/m1/s1
InChIKeyUFFRLUZRNPCYMP-ZYRLMNHGSA-N
XLogP1.28
TPSA102.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione?
The IUPAC name of (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione (CID 10386046) is (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione.
What is the SMILES notation for (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione?
The canonical SMILES for (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione is C[C@]12CC[C@H]3O[C@]3(C)C(=O)OC[C@@H]3O[C@@]3(C)CC[C@H]3O[C@]3(C)C(=O)OC[C@@H]1O2.
What is the InChIKey of (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione?
The InChIKey is UFFRLUZRNPCYMP-ZYRLMNHGSA-N. The full InChI is InChI=1S/C20H28O8/c1-17-7-5-11-19(3,27-11)16(22)24-10-14-18(2,26-14)8-6-12-20(4,28-12)15(21)23-9-13(17)25-17/h11-14H,5-10H2,1-4H3/t11-,12-,13+,14+,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione?
(1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione has a molecular weight of 396.44 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione is sourced from PubChem (CID 10386046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).