1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone

C17H28O3 — CID 139114455

IUPAC1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone
SMILESCC(=O)[C@H]1C[C@@]2(C(C)C)O[C@]1(C)[C@H]1CC[C@H](C)[C@@H]1[C@H]2O
InChIInChI=1S/C17H28O3/c1-9(2)17-8-13(11(4)18)16(5,20-17)12-7-6-10(3)14(12)15(17)19/h9-10,12-15,19H,6-8H2,1-5H3/t10-,12-,13+,14-,15+,16+,17-/m0/s1
InChIKeyLHGAQQQJDRFGDC-GAKOOSPXSA-N
MW280.41 g/mol
LogP2.80
Rot. Bonds2

About 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone

1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone (PubChem CID 139114455) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone
PubChem CID139114455
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone
SMILESCC(=O)[C@H]1C[C@@]2(C(C)C)O[C@]1(C)[C@H]1CC[C@H](C)[C@@H]1[C@H]2O
InChIInChI=1S/C17H28O3/c1-9(2)17-8-13(11(4)18)16(5,20-17)12-7-6-10(3)14(12)15(17)19/h9-10,12-15,19H,6-8H2,1-5H3/t10-,12-,13+,14-,15+,16+,17-/m0/s1
InChIKeyLHGAQQQJDRFGDC-GAKOOSPXSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone?
The IUPAC name of 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone (CID 139114455) is 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone is CC(=O)[C@H]1C[C@@]2(C(C)C)O[C@]1(C)[C@H]1CC[C@H](C)[C@@H]1[C@H]2O.
What is the InChIKey of 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone?
The InChIKey is LHGAQQQJDRFGDC-GAKOOSPXSA-N. The full InChI is InChI=1S/C17H28O3/c1-9(2)17-8-13(11(4)18)16(5,20-17)12-7-6-10(3)14(12)15(17)19/h9-10,12-15,19H,6-8H2,1-5H3/t10-,12-,13+,14-,15+,16+,17-/m0/s1.
What are the key properties of 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone?
1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone has a molecular weight of 280.41 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone is sourced from PubChem (CID 139114455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).