(1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one

C12H18O3 — CID 101270792

IUPAC(1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
SMILESCO[C@H]1CC[C@H]2CCC[C@]23CC(=O)[C@H]1O3
InChIInChI=1S/C12H18O3/c1-14-10-5-4-8-3-2-6-12(8)7-9(13)11(10)15-12/h8,10-11H,2-7H2,1H3/t8-,10+,11-,12+/m1/s1
InChIKeyBRRSERJMCBDFJD-KLHWPWHYSA-N
MW210.27 g/mol
LogP1.69
Rot. Bonds1

About (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one

(1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one (PubChem CID 101270792) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one.

Molecular Properties

Compound Name(1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
PubChem CID101270792
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
SMILESCO[C@H]1CC[C@H]2CCC[C@]23CC(=O)[C@H]1O3
InChIInChI=1S/C12H18O3/c1-14-10-5-4-8-3-2-6-12(8)7-9(13)11(10)15-12/h8,10-11H,2-7H2,1H3/t8-,10+,11-,12+/m1/s1
InChIKeyBRRSERJMCBDFJD-KLHWPWHYSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one with MolForge

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Related Compounds

(1S,5R,8S)-7-methoxy-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 102397215
(1S,5R,7S,8S)-7-methoxy-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 164679940
(1S,5R,7R,8S)-7-methoxy-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 164680027
(1S,12R)-14-methyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one
CID 138525455
(1S,5S,12R)-14-methyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one
CID 138525463
(1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one
CID 138525464
(1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one
CID 102397216

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one?
The IUPAC name of (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one (CID 101270792) is (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one.
What is the SMILES notation for (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one?
The canonical SMILES for (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one is CO[C@H]1CC[C@H]2CCC[C@]23CC(=O)[C@H]1O3.
What is the InChIKey of (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one?
The InChIKey is BRRSERJMCBDFJD-KLHWPWHYSA-N. The full InChI is InChI=1S/C12H18O3/c1-14-10-5-4-8-3-2-6-12(8)7-9(13)11(10)15-12/h8,10-11H,2-7H2,1H3/t8-,10+,11-,12+/m1/s1.
What are the key properties of (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one?
(1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one has a molecular weight of 210.27 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one is sourced from PubChem (CID 101270792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).