(1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione

C20H30O4 — CID 162847265

IUPAC(1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione
SMILESCC[C@@H]1C(=O)O[C@@H]2[C@H]1O[C@]1(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]21
InChIInChI=1S/C20H30O4/c1-6-11-14-15(23-17(11)22)16-19(4)9-8-13(21)18(2,3)12(19)7-10-20(16,5)24-14/h11-12,14-16H,6-10H2,1-5H3/t11-,12-,14-,15+,16+,19-,20+/m0/s1
InChIKeyJNUVXMXKQPURQN-QPPISCLDSA-N
MW334.46 g/mol
LogP3.52
Rot. Bonds1

About (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione

(1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione (PubChem CID 162847265) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione.

Molecular Properties

Compound Name(1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione
PubChem CID162847265
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione
SMILESCC[C@@H]1C(=O)O[C@@H]2[C@H]1O[C@]1(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]21
InChIInChI=1S/C20H30O4/c1-6-11-14-15(23-17(11)22)16-19(4)9-8-13(21)18(2,3)12(19)7-10-20(16,5)24-14/h11-12,14-16H,6-10H2,1-5H3/t11-,12-,14-,15+,16+,19-,20+/m0/s1
InChIKeyJNUVXMXKQPURQN-QPPISCLDSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione?
The IUPAC name of (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione (CID 162847265) is (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione.
What is the SMILES notation for (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione?
The canonical SMILES for (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione is CC[C@@H]1C(=O)O[C@@H]2[C@H]1O[C@]1(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]21.
What is the InChIKey of (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione?
The InChIKey is JNUVXMXKQPURQN-QPPISCLDSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-11-14-15(23-17(11)22)16-19(4)9-8-13(21)18(2,3)12(19)7-10-20(16,5)24-14/h11-12,14-16H,6-10H2,1-5H3/t11-,12-,14-,15+,16+,19-,20+/m0/s1.
What are the key properties of (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione?
(1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione has a molecular weight of 334.46 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,10R,12S,13S,16S)-13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione is sourced from PubChem (CID 162847265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).