(4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione

C16H22O4 — CID 146168441

IUPAC(4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione
SMILESCO[C@@H]1CCC23C(=O)O[C@H]4[C@@H]2[C@@H](C(=O)[C@@H]1C)[C@@H]3C4(C)C
InChIInChI=1S/C16H22O4/c1-7-8(19-4)5-6-16-10-9(11(7)17)12(16)15(2,3)13(10)20-14(16)18/h7-10,12-13H,5-6H2,1-4H3/t7-,8-,9+,10+,12-,13+,16?/m1/s1
InChIKeyQFBHCJAQSZGFLR-WLQQDSEXSA-N
MW278.35 g/mol
LogP1.81
Rot. Bonds1

About (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione

(4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione (PubChem CID 146168441) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione.

Molecular Properties

Compound Name(4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione
PubChem CID146168441
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione
SMILESCO[C@@H]1CCC23C(=O)O[C@H]4[C@@H]2[C@@H](C(=O)[C@@H]1C)[C@@H]3C4(C)C
InChIInChI=1S/C16H22O4/c1-7-8(19-4)5-6-16-10-9(11(7)17)12(16)15(2,3)13(10)20-14(16)18/h7-10,12-13H,5-6H2,1-4H3/t7-,8-,9+,10+,12-,13+,16?/m1/s1
InChIKeyQFBHCJAQSZGFLR-WLQQDSEXSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione?
The IUPAC name of (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione (CID 146168441) is (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione.
What is the SMILES notation for (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione?
The canonical SMILES for (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione is CO[C@@H]1CCC23C(=O)O[C@H]4[C@@H]2[C@@H](C(=O)[C@@H]1C)[C@@H]3C4(C)C.
What is the InChIKey of (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione?
The InChIKey is QFBHCJAQSZGFLR-WLQQDSEXSA-N. The full InChI is InChI=1S/C16H22O4/c1-7-8(19-4)5-6-16-10-9(11(7)17)12(16)15(2,3)13(10)20-14(16)18/h7-10,12-13H,5-6H2,1-4H3/t7-,8-,9+,10+,12-,13+,16?/m1/s1.
What are the key properties of (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione?
(4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione has a molecular weight of 278.35 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7S,9R,10R,13R)-10-methoxy-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridecane-2,8-dione is sourced from PubChem (CID 146168441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).