(1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione

C19H24O2 — CID 162646731

IUPAC(1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione
SMILESC=C1C(=O)C=C[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C19H24O2/c1-12-13-4-9-19-10-16(21)17(2,11-19)7-6-15(19)18(13,3)8-5-14(12)20/h5,8,13,15H,1,4,6-7,9-11H2,2-3H3/t13-,15+,17+,18-,19+/m1/s1
InChIKeyAOZQVVJKWSEDBC-VXKGYBDPSA-N
MW284.40 g/mol
LogP3.86
Rot. Bonds

About (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione

(1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione (PubChem CID 162646731) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione.

Molecular Properties

Compound Name(1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione
PubChem CID162646731
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione
SMILESC=C1C(=O)C=C[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C19H24O2/c1-12-13-4-9-19-10-16(21)17(2,11-19)7-6-15(19)18(13,3)8-5-14(12)20/h5,8,13,15H,1,4,6-7,9-11H2,2-3H3/t13-,15+,17+,18-,19+/m1/s1
InChIKeyAOZQVVJKWSEDBC-VXKGYBDPSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione?
The IUPAC name of (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione (CID 162646731) is (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione.
What is the SMILES notation for (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione?
The canonical SMILES for (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione is C=C1C(=O)C=C[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@H]12)C3.
What is the InChIKey of (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione?
The InChIKey is AOZQVVJKWSEDBC-VXKGYBDPSA-N. The full InChI is InChI=1S/C19H24O2/c1-12-13-4-9-19-10-16(21)17(2,11-19)7-6-15(19)18(13,3)8-5-14(12)20/h5,8,13,15H,1,4,6-7,9-11H2,2-3H3/t13-,15+,17+,18-,19+/m1/s1.
What are the key properties of (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione?
(1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione has a molecular weight of 284.40 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9S,10R,13S)-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,14-dione is sourced from PubChem (CID 162646731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).