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

C25H38O5 — CID 166627005

IUPAC[(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate
SMILESC=C1C[C@]23CC[C@@H](C)[C@](C)([C@@H]2C1=O)[C@H](OC(C)=O)C[C@@](C)(CC)[C@@H](OC(C)=O)[C@@H]3C
InChIInChI=1S/C25H38O5/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/h15-16,19,21-22H,2,9-13H2,1,3-8H3/t15-,16+,19-,21+,22+,23-,24+,25+/m1/s1
InChIKeyVYTWDRSIMJYOMO-RMGYSSOASA-N
MW418.57 g/mol
LogP4.87
Rot. Bonds3

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

[(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate (PubChem CID 166627005) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-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,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate
PubChem CID166627005
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate
SMILESC=C1C[C@]23CC[C@@H](C)[C@](C)([C@@H]2C1=O)[C@H](OC(C)=O)C[C@@](C)(CC)[C@@H](OC(C)=O)[C@@H]3C
InChIInChI=1S/C25H38O5/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/h15-16,19,21-22H,2,9-13H2,1,3-8H3/t15-,16+,19-,21+,22+,23-,24+,25+/m1/s1
InChIKeyVYTWDRSIMJYOMO-RMGYSSOASA-N
XLogP4.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-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,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-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,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate (CID 166627005) is [(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-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,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-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,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate is C=C1C[C@]23CC[C@@H](C)[C@](C)([C@@H]2C1=O)[C@H](OC(C)=O)C[C@@](C)(CC)[C@@H](OC(C)=O)[C@@H]3C.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate?
The InChIKey is VYTWDRSIMJYOMO-RMGYSSOASA-N. The full InChI is InChI=1S/C25H38O5/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/h15-16,19,21-22H,2,9-13H2,1,3-8H3/t15-,16+,19-,21+,22+,23-,24+,25+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate?
[(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate has a molecular weight of 418.57 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate is sourced from PubChem (CID 166627005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).