(1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione

C19H24O5 — CID 139048998

IUPAC(1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)[C@@H]2CC(=O)[C@@H]3[C@@H]4[C@@H](C(=O)O[C@@H]4C[C@]3(C)O)[C@H]2C1
InChIInChI=1S/C19H24O5/c1-8(2)9-4-11-10(12(20)5-9)6-13(21)17-16-14(7-19(17,3)23)24-18(22)15(11)16/h9-11,14-17,23H,1,4-7H2,2-3H3/t9-,10+,11-,14+,15-,16-,17+,19-/m0/s1
InChIKeyJVOXKGJKENCTMI-QICOYSKNSA-N
MW332.40 g/mol
LogP1.68
Rot. Bonds1

About (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione

(1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione (PubChem CID 139048998) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione.

Molecular Properties

Compound Name(1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione
PubChem CID139048998
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)[C@@H]2CC(=O)[C@@H]3[C@@H]4[C@@H](C(=O)O[C@@H]4C[C@]3(C)O)[C@H]2C1
InChIInChI=1S/C19H24O5/c1-8(2)9-4-11-10(12(20)5-9)6-13(21)17-16-14(7-19(17,3)23)24-18(22)15(11)16/h9-11,14-17,23H,1,4-7H2,2-3H3/t9-,10+,11-,14+,15-,16-,17+,19-/m0/s1
InChIKeyJVOXKGJKENCTMI-QICOYSKNSA-N
XLogP1.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione?
The IUPAC name of (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione (CID 139048998) is (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione.
What is the SMILES notation for (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione?
The canonical SMILES for (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione is C=C(C)[C@@H]1CC(=O)[C@@H]2CC(=O)[C@@H]3[C@@H]4[C@@H](C(=O)O[C@@H]4C[C@]3(C)O)[C@H]2C1.
What is the InChIKey of (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione?
The InChIKey is JVOXKGJKENCTMI-QICOYSKNSA-N. The full InChI is InChI=1S/C19H24O5/c1-8(2)9-4-11-10(12(20)5-9)6-13(21)17-16-14(7-19(17,3)23)24-18(22)15(11)16/h9-11,14-17,23H,1,4-7H2,2-3H3/t9-,10+,11-,14+,15-,16-,17+,19-/m0/s1.
What are the key properties of (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione?
(1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione has a molecular weight of 332.40 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione is sourced from PubChem (CID 139048998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).