[(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate

C31H44O5 — CID 156582690

IUPAC[(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=C3CC[C@H]2C1(C)C)C[C@@H]1OC(=O)[C@H](CC(=O)C=C(C)C)[C@@H]14
InChIInChI=1S/C31H44O5/c1-17(2)14-19(33)15-21-27-24(36-28(21)34)16-23-20-8-9-25-29(4,5)26(35-18(3)32)11-13-30(25,6)22(20)10-12-31(23,27)7/h14,21-22,24-27H,8-13,15-16H2,1-7H3/t21-,22+,24+,25+,26-,27+,30-,31+/m1/s1
InChIKeyOSKLJSAPBZXSEI-HEADDFQYSA-N
MW496.69 g/mol
LogP6.35
Rot. Bonds4

About [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate

[(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate (PubChem CID 156582690) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate.

Molecular Properties

Compound Name[(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate
PubChem CID156582690
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name[(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=C3CC[C@H]2C1(C)C)C[C@@H]1OC(=O)[C@H](CC(=O)C=C(C)C)[C@@H]14
InChIInChI=1S/C31H44O5/c1-17(2)14-19(33)15-21-27-24(36-28(21)34)16-23-20-8-9-25-29(4,5)26(35-18(3)32)11-13-30(25,6)22(20)10-12-31(23,27)7/h14,21-22,24-27H,8-13,15-16H2,1-7H3/t21-,22+,24+,25+,26-,27+,30-,31+/m1/s1
InChIKeyOSKLJSAPBZXSEI-HEADDFQYSA-N
XLogP6.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.35
H-Bond Donors ≤ 50
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 [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate?
The IUPAC name of [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate (CID 156582690) is [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate.
What is the SMILES notation for [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate?
The canonical SMILES for [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=C3CC[C@H]2C1(C)C)C[C@@H]1OC(=O)[C@H](CC(=O)C=C(C)C)[C@@H]14.
What is the InChIKey of [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate?
The InChIKey is OSKLJSAPBZXSEI-HEADDFQYSA-N. The full InChI is InChI=1S/C31H44O5/c1-17(2)14-19(33)15-21-27-24(36-28(21)34)16-23-20-8-9-25-29(4,5)26(35-18(3)32)11-13-30(25,6)22(20)10-12-31(23,27)7/h14,21-22,24-27H,8-13,15-16H2,1-7H3/t21-,22+,24+,25+,26-,27+,30-,31+/m1/s1.
What are the key properties of [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate?
[(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate has a molecular weight of 496.69 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R,8R,9R,12R,13R,16R,18R)-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1-en-16-yl] acetate is sourced from PubChem (CID 156582690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).