(1S,2S,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-7-ene-6,9,15-trione

C19H22O5 — CID 162924734

IUPAC(1S,2S,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-7-ene-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)C=C2C(=O)[C@@H]3[C@@H]4[C@@H](C(=O)O[C@@H]4C[C@]3(C)O)[C@@H]2C1
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/h6,9,11,13-16,23H,1,4-5,7H2,2-3H3/t9-,11-,13-,14+,15+,16+,19+/m1/s1
InChIKeyNBNQTBIRANPTTL-JEUSOMSMSA-N
MW330.38 g/mol
LogP1.60
Rot. Bonds1

About (1S,2S,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-7-ene-6,9,15-trione

(1S,2S,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-7-ene-6,9,15-trione (PubChem CID 162924734) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S,2S,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-7-ene-6,9,15-trione.

Molecular Properties

Compound Name(1S,2S,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-7-ene-6,9,15-trione
PubChem CID162924734
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(1S,2S,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-7-ene-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)C=C2C(=O)[C@@H]3[C@@H]4[C@@H](C(=O)O[C@@H]4C[C@]3(C)O)[C@@H]2C1
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/h6,9,11,13-16,23H,1,4-5,7H2,2-3H3/t9-,11-,13-,14+,15+,16+,19+/m1/s1
InChIKeyNBNQTBIRANPTTL-JEUSOMSMSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,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-7-ene-6,9,15-trione with MolForge

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Related Compounds

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CID 637063
sinugyrosanolide A
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(1S,4R,10S,11R,13S,16S)-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 101222668
(1R,2S,4R,10S,11R,13S,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,9,15-trione
CID 101222669
Rameswaralide
CID 54704072
(1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione
CID 139198825
methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
CID 135022747
methyl (7R,13R,15S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
CID 135031091
(1S,2R,4R,6R,10S,11R,13S,16S)-6,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxapentacyclo[8.5.1.02,6.02,8.013,16]hexadecane-9,15-dione
CID 155933433
(1S,4S,6R,7S,11S)-6-hydroxy-6-methyl-10-(2-prop-1-en-2-ylpent-4-ynyl)-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione
CID 155933436
(1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione
CID 164674480
19-Ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
CID 155886212

Frequently Asked Questions

What is the IUPAC name of (1S,2S,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-7-ene-6,9,15-trione?
The IUPAC name of (1S,2S,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-7-ene-6,9,15-trione (CID 162924734) is (1S,2S,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-7-ene-6,9,15-trione.
What is the SMILES notation for (1S,2S,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-7-ene-6,9,15-trione?
The canonical SMILES for (1S,2S,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-7-ene-6,9,15-trione is C=C(C)[C@@H]1CC(=O)C=C2C(=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,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,9,15-trione?
The InChIKey is NBNQTBIRANPTTL-JEUSOMSMSA-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/h6,9,11,13-16,23H,1,4-5,7H2,2-3H3/t9-,11-,13-,14+,15+,16+,19+/m1/s1.
What are the key properties of (1S,2S,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-7-ene-6,9,15-trione?
(1S,2S,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-7-ene-6,9,15-trione has a molecular weight of 330.38 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,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-7-ene-6,9,15-trione is sourced from PubChem (CID 162924734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).