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

C26H40O5 — CID 166630664

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)OCC(C)C
InChIInChI=1S/C26H40O5/c1-9-24(7)13-19(27)25(8)17(5)10-11-26(12-16(4)20(28)21(25)26)18(6)22(24)31-23(29)30-14-15(2)3/h9,15,17-19,21-22,27H,1,4,10-14H2,2-3,5-8H3/t17-,18+,19-,21+,22+,24-,25+,26+/m1/s1
InChIKeyUQAPTBZYRGHCFT-SETWAANUSA-N
MW432.60 g/mol
LogP5.32
Rot. Bonds4

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

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate (PubChem CID 166630664) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate
PubChem CID166630664
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)OCC(C)C
InChIInChI=1S/C26H40O5/c1-9-24(7)13-19(27)25(8)17(5)10-11-26(12-16(4)20(28)21(25)26)18(6)22(24)31-23(29)30-14-15(2)3/h9,15,17-19,21-22,27H,1,4,10-14H2,2-3,5-8H3/t17-,18+,19-,21+,22+,24-,25+,26+/m1/s1
InChIKeyUQAPTBZYRGHCFT-SETWAANUSA-N
XLogP5.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
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)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate (CID 166630664) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate is C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)OCC(C)C.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate?
The InChIKey is UQAPTBZYRGHCFT-SETWAANUSA-N. The full InChI is InChI=1S/C26H40O5/c1-9-24(7)13-19(27)25(8)17(5)10-11-26(12-16(4)20(28)21(25)26)18(6)22(24)31-23(29)30-14-15(2)3/h9,15,17-19,21-22,27H,1,4,10-14H2,2-3,5-8H3/t17-,18+,19-,21+,22+,24-,25+,26+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate has a molecular weight of 432.60 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 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)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate is sourced from PubChem (CID 166630664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).