(1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione

C20H30O2 — CID 164710685

IUPAC(1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione
SMILESC=C[C@]1(C)CC[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]23)[C@@H](C)C1=O
InChIInChI=1S/C20H30O2/c1-6-18(4)11-12-19(5)13(2)7-9-20(14(3)17(18)22)10-8-15(21)16(19)20/h6,13-14,16H,1,7-12H2,2-5H3/t13-,14+,16+,18-,19-,20+/m1/s1
InChIKeyPLXOKCBRDFAPLW-YWVZRHABSA-N
MW302.46 g/mol
LogP4.58
Rot. Bonds1

About (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione

(1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione (PubChem CID 164710685) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione.

Molecular Properties

Compound Name(1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione
PubChem CID164710685
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione
SMILESC=C[C@]1(C)CC[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]23)[C@@H](C)C1=O
InChIInChI=1S/C20H30O2/c1-6-18(4)11-12-19(5)13(2)7-9-20(14(3)17(18)22)10-8-15(21)16(19)20/h6,13-14,16H,1,7-12H2,2-5H3/t13-,14+,16+,18-,19-,20+/m1/s1
InChIKeyPLXOKCBRDFAPLW-YWVZRHABSA-N
XLogP4.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione with MolForge

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Related Compounds

(1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 70992287
(1S,2S,3S,4S,6R,7R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 156676433
(1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol
CID 166655628
(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 58306379
(1R,2R,4S,6R,7R)-4-ethenyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157382045
(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione
CID 177444012
(2R,3S,4S,6R,7R,14R)-4-ethenyl-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 59804762
2-ethenyl-2,6-dimethylcyclohexan-1-one
CID 12870171
[(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 154618919
4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 123677066
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione?
The IUPAC name of (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione (CID 164710685) is (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione.
What is the SMILES notation for (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione?
The canonical SMILES for (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione is C=C[C@]1(C)CC[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]23)[C@@H](C)C1=O.
What is the InChIKey of (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione?
The InChIKey is PLXOKCBRDFAPLW-YWVZRHABSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-18(4)11-12-19(5)13(2)7-9-20(14(3)17(18)22)10-8-15(21)16(19)20/h6,13-14,16H,1,7-12H2,2-5H3/t13-,14+,16+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione?
(1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione has a molecular weight of 302.46 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione is sourced from PubChem (CID 164710685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).