[(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate

C25H36O5 — CID 166626319

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate
SMILESC=C[C@]1(C)C[C@@H](OC(C)=O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C25H36O5/c1-9-23(7)13-19(29-17(5)26)24(8)15(3)10-11-25(12-14(2)20(28)21(24)25)16(4)22(23)30-18(6)27/h9,15-16,19,21-22H,1-2,10-13H2,3-8H3/t15-,16+,19-,21+,22+,23-,24+,25+/m1/s1
InChIKeyBVNVOQXVLBOVPN-RMGYSSOASA-N
MW416.56 g/mol
LogP4.65
Rot. Bonds3

About [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate

[(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate (PubChem CID 166626319) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate
PubChem CID166626319
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate
SMILESC=C[C@]1(C)C[C@@H](OC(C)=O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C25H36O5/c1-9-23(7)13-19(29-17(5)26)24(8)15(3)10-11-25(12-14(2)20(28)21(24)25)16(4)22(23)30-18(6)27/h9,15-16,19,21-22H,1-2,10-13H2,3-8H3/t15-,16+,19-,21+,22+,23-,24+,25+/m1/s1
InChIKeyBVNVOQXVLBOVPN-RMGYSSOASA-N
XLogP4.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate (CID 166626319) is [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate is C=C[C@]1(C)C[C@@H](OC(C)=O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate?
The InChIKey is BVNVOQXVLBOVPN-RMGYSSOASA-N. The full InChI is InChI=1S/C25H36O5/c1-9-23(7)13-19(29-17(5)26)24(8)15(3)10-11-25(12-14(2)20(28)21(24)25)16(4)22(23)30-18(6)27/h9,15-16,19,21-22H,1-2,10-13H2,3-8H3/t15-,16+,19-,21+,22+,23-,24+,25+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate has a molecular weight of 416.56 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate is sourced from PubChem (CID 166626319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).