(1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one

C20H27NO2 — CID 162650175

IUPAC(1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
SMILESC=C1C(=O)C=C[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OC)[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C20H27NO2/c1-13-14-5-10-20-11-17(21-23-4)18(2,12-20)8-7-16(20)19(14,3)9-6-15(13)22/h6,9,14,16H,1,5,7-8,10-12H2,2-4H3/b21-17+/t14-,16+,18+,19-,20+/m1/s1
InChIKeyOOZFQCGNZIJNCD-HXDSIGIOSA-N
MW313.44 g/mol
LogP4.30
Rot. Bonds1

About (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one

(1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one (PubChem CID 162650175) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one.

Molecular Properties

Compound Name(1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
PubChem CID162650175
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
SMILESC=C1C(=O)C=C[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OC)[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C20H27NO2/c1-13-14-5-10-20-11-17(21-23-4)18(2,12-20)8-7-16(20)19(14,3)9-6-15(13)22/h6,9,14,16H,1,5,7-8,10-12H2,2-4H3/b21-17+/t14-,16+,18+,19-,20+/m1/s1
InChIKeyOOZFQCGNZIJNCD-HXDSIGIOSA-N
XLogP4.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one?
The IUPAC name of (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one (CID 162650175) is (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one.
What is the SMILES notation for (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one?
The canonical SMILES for (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one is C=C1C(=O)C=C[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OC)[C@@](C)(CC[C@H]12)C3.
What is the InChIKey of (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one?
The InChIKey is OOZFQCGNZIJNCD-HXDSIGIOSA-N. The full InChI is InChI=1S/C20H27NO2/c1-13-14-5-10-20-11-17(21-23-4)18(2,12-20)8-7-16(20)19(14,3)9-6-15(13)22/h6,9,14,16H,1,5,7-8,10-12H2,2-4H3/b21-17+/t14-,16+,18+,19-,20+/m1/s1.
What are the key properties of (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one?
(1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one has a molecular weight of 313.44 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one is sourced from PubChem (CID 162650175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).