(2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one

C17H26NO3+ — CID 944678

IUPAC(2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@]1(O)C3CC[N+](C)(CC3)[C@H]1C2
InChIInChI=1S/C17H26NO3/c1-16(2)9-13(19)12-8-15-17(20,21-14(12)10-16)11-4-6-18(15,3)7-5-11/h11,15,20H,4-10H2,1-3H3/q+1/t11?,15-,17+,18?/m0/s1
InChIKeyIBNCOQGTIBFHBE-HMCZVOIBSA-N
MW292.40 g/mol
LogP1.98
Rot. Bonds

About (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one

(2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one (PubChem CID 944678) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one.

Molecular Properties

Compound Name(2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one
PubChem CID944678
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Name(2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@]1(O)C3CC[N+](C)(CC3)[C@H]1C2
InChIInChI=1S/C17H26NO3/c1-16(2)9-13(19)12-8-15-17(20,21-14(12)10-16)11-4-6-18(15,3)7-5-11/h11,15,20H,4-10H2,1-3H3/q+1/t11?,15-,17+,18?/m0/s1
InChIKeyIBNCOQGTIBFHBE-HMCZVOIBSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one?
The IUPAC name of (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one (CID 944678) is (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one.
What is the SMILES notation for (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one?
The canonical SMILES for (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one is CC1(C)CC(=O)C2=C(C1)O[C@]1(O)C3CC[N+](C)(CC3)[C@H]1C2.
What is the InChIKey of (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one?
The InChIKey is IBNCOQGTIBFHBE-HMCZVOIBSA-N. The full InChI is InChI=1S/C17H26NO3/c1-16(2)9-13(19)12-8-15-17(20,21-14(12)10-16)11-4-6-18(15,3)7-5-11/h11,15,20H,4-10H2,1-3H3/q+1/t11?,15-,17+,18?/m0/s1.
What are the key properties of (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one?
(2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one has a molecular weight of 292.40 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11R)-11-hydroxy-1,7,7-trimethyl-10-oxa-1-azoniatetracyclo[10.2.2.02,11.04,9]hexadec-4(9)-en-5-one is sourced from PubChem (CID 944678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).