[(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate

C19H26O6 — CID 162935699

IUPAC[(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2[C@H]3[C@@H](CC[C@]3(C)O)[C@@]3(C)C[C@H](OC(=O)C(C)C)[C@@]12O3
InChIInChI=1S/C19H26O6/c1-9(2)15(20)23-12-8-18(5)11-6-7-17(4,22)13(11)14-19(12,25-18)10(3)16(21)24-14/h9,11-14,22H,3,6-8H2,1-2,4-5H3/t11-,12+,13-,14+,17+,18-,19+/m1/s1
InChIKeyPNXOKYDGXZDHHY-ZIKUBBOKSA-N
MW350.41 g/mol
LogP1.74
Rot. Bonds2

About [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate

[(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate (PubChem CID 162935699) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate
PubChem CID162935699
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2[C@H]3[C@@H](CC[C@]3(C)O)[C@@]3(C)C[C@H](OC(=O)C(C)C)[C@@]12O3
InChIInChI=1S/C19H26O6/c1-9(2)15(20)23-12-8-18(5)11-6-7-17(4,22)13(11)14-19(12,25-18)10(3)16(21)24-14/h9,11-14,22H,3,6-8H2,1-2,4-5H3/t11-,12+,13-,14+,17+,18-,19+/m1/s1
InChIKeyPNXOKYDGXZDHHY-ZIKUBBOKSA-N
XLogP1.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate?
The IUPAC name of [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate (CID 162935699) is [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate is C=C1C(=O)O[C@H]2[C@H]3[C@@H](CC[C@]3(C)O)[C@@]3(C)C[C@H](OC(=O)C(C)C)[C@@]12O3.
What is the InChIKey of [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate?
The InChIKey is PNXOKYDGXZDHHY-ZIKUBBOKSA-N. The full InChI is InChI=1S/C19H26O6/c1-9(2)15(20)23-12-8-18(5)11-6-7-17(4,22)13(11)14-19(12,25-18)10(3)16(21)24-14/h9,11-14,22H,3,6-8H2,1-2,4-5H3/t11-,12+,13-,14+,17+,18-,19+/m1/s1.
What are the key properties of [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate?
[(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate has a molecular weight of 350.41 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate is sourced from PubChem (CID 162935699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).