tert-butyl [(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] carbonate

C26H40O5 — CID 166627108

IUPACtert-butyl [(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] 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)OC(C)(C)C
InChIInChI=1S/C26H40O5/c1-10-24(8)14-18(27)25(9)16(3)11-12-26(13-15(2)19(28)20(25)26)17(4)21(24)30-22(29)31-23(5,6)7/h10,16-18,20-21,27H,1-2,11-14H2,3-9H3/t16-,17+,18-,20+,21+,24-,25+,26+/m1/s1
InChIKeyKZBZZQLFHVNMSZ-OREVOIRHSA-N
MW432.60 g/mol
LogP5.47
Rot. Bonds2

About tert-butyl [(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] carbonate

tert-butyl [(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] carbonate (PubChem CID 166627108) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is tert-butyl [(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] carbonate.

Molecular Properties

Compound Nametert-butyl [(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] carbonate
PubChem CID166627108
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Nametert-butyl [(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] 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)OC(C)(C)C
InChIInChI=1S/C26H40O5/c1-10-24(8)14-18(27)25(9)16(3)11-12-26(13-15(2)19(28)20(25)26)17(4)21(24)30-22(29)31-23(5,6)7/h10,16-18,20-21,27H,1-2,11-14H2,3-9H3/t16-,17+,18-,20+,21+,24-,25+,26+/m1/s1
InChIKeyKZBZZQLFHVNMSZ-OREVOIRHSA-N
XLogP5.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.47
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 tert-butyl [(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] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(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] carbonate?
The IUPAC name of tert-butyl [(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] carbonate (CID 166627108) is tert-butyl [(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] carbonate.
What is the SMILES notation for tert-butyl [(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] carbonate?
The canonical SMILES for tert-butyl [(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] 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)OC(C)(C)C.
What is the InChIKey of tert-butyl [(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] carbonate?
The InChIKey is KZBZZQLFHVNMSZ-OREVOIRHSA-N. The full InChI is InChI=1S/C26H40O5/c1-10-24(8)14-18(27)25(9)16(3)11-12-26(13-15(2)19(28)20(25)26)17(4)21(24)30-22(29)31-23(5,6)7/h10,16-18,20-21,27H,1-2,11-14H2,3-9H3/t16-,17+,18-,20+,21+,24-,25+,26+/m1/s1.
What are the key properties of tert-butyl [(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] carbonate?
tert-butyl [(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] carbonate has a molecular weight of 432.60 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(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] carbonate is sourced from PubChem (CID 166627108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).