[(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate

C22H36O5 — CID 10547822

IUPAC[(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O
InChIInChI=1S/C22H36O5/c1-14-7-6-11-22(4)19(27-22)18(23)16-9-8-15(2)21(3,12-10-14)17(16)13-26-20(24)25-5/h7,15-19,23H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17+,18-,19-,21+,22-/m1/s1
InChIKeyVJVONQVYXQDNIM-DAFBLYKGSA-N
MW380.53 g/mol
LogP4.48
Rot. Bonds2

About [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate

[(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate (PubChem CID 10547822) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate
PubChem CID10547822
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O
InChIInChI=1S/C22H36O5/c1-14-7-6-11-22(4)19(27-22)18(23)16-9-8-15(2)21(3,12-10-14)17(16)13-26-20(24)25-5/h7,15-19,23H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17+,18-,19-,21+,22-/m1/s1
InChIKeyVJVONQVYXQDNIM-DAFBLYKGSA-N
XLogP4.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate?
The IUPAC name of [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate (CID 10547822) is [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate.
What is the SMILES notation for [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate?
The canonical SMILES for [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate is COC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O.
What is the InChIKey of [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate?
The InChIKey is VJVONQVYXQDNIM-DAFBLYKGSA-N. The full InChI is InChI=1S/C22H36O5/c1-14-7-6-11-22(4)19(27-22)18(23)16-9-8-15(2)21(3,12-10-14)17(16)13-26-20(24)25-5/h7,15-19,23H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17+,18-,19-,21+,22-/m1/s1.
What are the key properties of [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate?
[(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate has a molecular weight of 380.53 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5R,8E,12S,13R,16S)-2-hydroxy-5,9,12,13-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl methyl carbonate is sourced from PubChem (CID 10547822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).