(1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione

C19H22O5 — CID 637063

IUPAC(1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@@H]1C(=O)O[C@@H]3C[C@](C)(O)[C@H](C2=O)[C@H]13
InChIInChI=1S/C19H22O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h9,13-16,23H,1,4-7H2,2-3H3/t9-,13-,14+,15+,16+,19+/m1/s1
InChIKeyIIISAONBGZMBOM-VVWFSPNESA-N
MW330.38 g/mol
LogP1.74
Rot. Bonds1

About (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione

(1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione (PubChem CID 637063) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione.

Molecular Properties

Compound Name(1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione
PubChem CID637063
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@@H]1C(=O)O[C@@H]3C[C@](C)(O)[C@H](C2=O)[C@H]13
InChIInChI=1S/C19H22O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h9,13-16,23H,1,4-7H2,2-3H3/t9-,13-,14+,15+,16+,19+/m1/s1
InChIKeyIIISAONBGZMBOM-VVWFSPNESA-N
XLogP1.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione?
The IUPAC name of (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione (CID 637063) is (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione.
What is the SMILES notation for (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione?
The canonical SMILES for (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione is C=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@@H]1C(=O)O[C@@H]3C[C@](C)(O)[C@H](C2=O)[C@H]13.
What is the InChIKey of (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione?
The InChIKey is IIISAONBGZMBOM-VVWFSPNESA-N. The full InChI is InChI=1S/C19H22O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h9,13-16,23H,1,4-7H2,2-3H3/t9-,13-,14+,15+,16+,19+/m1/s1.
What are the key properties of (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione?
(1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione has a molecular weight of 330.38 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione is sourced from PubChem (CID 637063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).