(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one

C16H22O3 — CID 134841567

IUPAC(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC[C@]12CC[C@@H]3C[C@H](C(=O)O1)[C@@]32OCC1C=CCCC1
InChIInChI=1S/C16H22O3/c1-15-8-7-12-9-13(14(17)19-15)16(12,15)18-10-11-5-3-2-4-6-11/h3,5,11-13H,2,4,6-10H2,1H3/t11?,12-,13-,15-,16+/m1/s1
InChIKeyRDXCKJNUKJGVCS-RQUCHXAVSA-N
MW262.35 g/mol
LogP2.84
Rot. Bonds3

About (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one

(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (PubChem CID 134841567) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.

Molecular Properties

Compound Name(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
PubChem CID134841567
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC[C@]12CC[C@@H]3C[C@H](C(=O)O1)[C@@]32OCC1C=CCCC1
InChIInChI=1S/C16H22O3/c1-15-8-7-12-9-13(14(17)19-15)16(12,15)18-10-11-5-3-2-4-6-11/h3,5,11-13H,2,4,6-10H2,1H3/t11?,12-,13-,15-,16+/m1/s1
InChIKeyRDXCKJNUKJGVCS-RQUCHXAVSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841488
ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841527
ethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841528
ethyl (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841529
(1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841568
(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134859655
ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 157376843
carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 158293844
ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 158293845
ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 158765593
(3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
CID 159533644
ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate
CID 159814930

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The IUPAC name of (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (CID 134841567) is (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.
What is the SMILES notation for (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The canonical SMILES for (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is C[C@]12CC[C@@H]3C[C@H](C(=O)O1)[C@@]32OCC1C=CCCC1.
What is the InChIKey of (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The InChIKey is RDXCKJNUKJGVCS-RQUCHXAVSA-N. The full InChI is InChI=1S/C16H22O3/c1-15-8-7-12-9-13(14(17)19-15)16(12,15)18-10-11-5-3-2-4-6-11/h3,5,11-13H,2,4,6-10H2,1H3/t11?,12-,13-,15-,16+/m1/s1.
What are the key properties of (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one has a molecular weight of 262.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is sourced from PubChem (CID 134841567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).