1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium

C17H30NO+ — CID 163181474

IUPAC1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium
SMILESCC1=C[C@@H](C)[C@H]2CO[C@H](C3CCC[NH+](C)C3)[C@H]1[C@H]2C
InChIInChI=1S/C17H29NO/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14/h8,11,13-17H,5-7,9-10H2,1-4H3/p+1/t11-,13+,14?,15-,16-,17-/m1/s1
InChIKeyWPTFQHGMVBESBZ-LYHPYRSTSA-O
MW264.43 g/mol
LogP1.77
Rot. Bonds1

About 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium

1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium (PubChem CID 163181474) has the molecular formula C17H30NO+ and a molecular weight of 264.43 g/mol. Its IUPAC name is 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium
PubChem CID163181474
Molecular FormulaC17H30NO+
Molecular Weight264.43 g/mol
Exact Mass264.23
IUPAC Name1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium
SMILESCC1=C[C@@H](C)[C@H]2CO[C@H](C3CCC[NH+](C)C3)[C@H]1[C@H]2C
InChIInChI=1S/C17H29NO/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14/h8,11,13-17H,5-7,9-10H2,1-4H3/p+1/t11-,13+,14?,15-,16-,17-/m1/s1
InChIKeyWPTFQHGMVBESBZ-LYHPYRSTSA-O
XLogP1.77
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium with MolForge

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Related Compounds

(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-[(1R)-4-methylcyclohex-3-en-1-yl]-3-oxabicyclo[3.3.1]non-6-ene
CID 124816609
1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium
CID 163146428
(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40524789
(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene
CID 50936569
(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40595801
(1S,4R,5S,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 6546148
(1R,4R,5R,8S,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 929061
(1S,4R,5S,8R,9R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 2311881
4-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 50935496
4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124576392
4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 44891281
(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 11880257

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium?
The IUPAC name of 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium (CID 163181474) is 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium?
The canonical SMILES for 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium is CC1=C[C@@H](C)[C@H]2CO[C@H](C3CCC[NH+](C)C3)[C@H]1[C@H]2C.
What is the InChIKey of 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium?
The InChIKey is WPTFQHGMVBESBZ-LYHPYRSTSA-O. The full InChI is InChI=1S/C17H29NO/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14/h8,11,13-17H,5-7,9-10H2,1-4H3/p+1/t11-,13+,14?,15-,16-,17-/m1/s1.
What are the key properties of 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium?
1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium has a molecular weight of 264.43 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium is sourced from PubChem (CID 163181474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).