(1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane

C31H52O — CID 162982424

IUPAC(1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane
SMILESCC(C)=CCCC[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1
InChIInChI=1S/C31H52O/c1-22(2)11-9-10-15-27(5)17-19-29(7)24-13-12-23-26(3,4)25-14-16-31(23,32-25)30(24,8)20-18-28(29,6)21-27/h11,23-25H,9-10,12-21H2,1-8H3/t23-,24-,25+,27+,28+,29-,30-,31-/m1/s1
InChIKeyVBQVTHCWRYGUOX-UNJSZJMMSA-N
MW440.76 g/mol
LogP9.11
Rot. Bonds4

About (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane

(1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane (PubChem CID 162982424) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane.

Molecular Properties

Compound Name(1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane
PubChem CID162982424
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Name(1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane
SMILESCC(C)=CCCC[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1
InChIInChI=1S/C31H52O/c1-22(2)11-9-10-15-27(5)17-19-29(7)24-13-12-23-26(3,4)25-14-16-31(23,32-25)30(24,8)20-18-28(29,6)21-27/h11,23-25H,9-10,12-21H2,1-8H3/t23-,24-,25+,27+,28+,29-,30-,31-/m1/s1
InChIKeyVBQVTHCWRYGUOX-UNJSZJMMSA-N
XLogP9.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane?
The IUPAC name of (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane (CID 162982424) is (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane.
What is the SMILES notation for (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane?
The canonical SMILES for (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane is CC(C)=CCCC[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1.
What is the InChIKey of (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane?
The InChIKey is VBQVTHCWRYGUOX-UNJSZJMMSA-N. The full InChI is InChI=1S/C31H52O/c1-22(2)11-9-10-15-27(5)17-19-29(7)24-13-12-23-26(3,4)25-14-16-31(23,32-25)30(24,8)20-18-28(29,6)21-27/h11,23-25H,9-10,12-21H2,1-8H3/t23-,24-,25+,27+,28+,29-,30-,31-/m1/s1.
What are the key properties of (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane?
(1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane has a molecular weight of 440.76 g/mol, XLogP of 9.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane is sourced from PubChem (CID 162982424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).