(5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione

C15H20O3 — CID 90474584

IUPAC(5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione
SMILESCC1(C)CC23CC[C@@H]1[C@H]1CC(=O)[C@H](COC2=O)[C@@H]13
InChIInChI=1S/C15H20O3/c1-14(2)7-15-4-3-10(14)8-5-11(16)9(12(8)15)6-18-13(15)17/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-,12-,15?/m1/s1
InChIKeyIDBLOXXZDAIFNO-OVXTVLEESA-N
MW248.32 g/mol
LogP2.19
Rot. Bonds

About (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione

(5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione (PubChem CID 90474584) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione.

Molecular Properties

Compound Name(5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione
PubChem CID90474584
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione
SMILESCC1(C)CC23CC[C@@H]1[C@H]1CC(=O)[C@H](COC2=O)[C@@H]13
InChIInChI=1S/C15H20O3/c1-14(2)7-15-4-3-10(14)8-5-11(16)9(12(8)15)6-18-13(15)17/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-,12-,15?/m1/s1
InChIKeyIDBLOXXZDAIFNO-OVXTVLEESA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one
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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione?
The IUPAC name of (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione (CID 90474584) is (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione.
What is the SMILES notation for (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione?
The canonical SMILES for (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione is CC1(C)CC23CC[C@@H]1[C@H]1CC(=O)[C@H](COC2=O)[C@@H]13.
What is the InChIKey of (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione?
The InChIKey is IDBLOXXZDAIFNO-OVXTVLEESA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)7-15-4-3-10(14)8-5-11(16)9(12(8)15)6-18-13(15)17/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-,12-,15?/m1/s1.
What are the key properties of (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione?
(5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione has a molecular weight of 248.32 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,14R)-10,10-dimethyl-3-oxatetracyclo[7.2.2.11,5.08,14]tetradecane-2,6-dione is sourced from PubChem (CID 90474584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).