(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

C19H22O4 — CID 155933436

IUPAC(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
SMILESC#CCC(CC1=CC(=O)[C@H]2[C@H]3[C@@H]1C(=O)O[C@H]3C[C@@]2(C)O)C(=C)C
InChIInChI=1S/C19H22O4/c1-5-6-11(10(2)3)7-12-8-13(20)17-16-14(9-19(17,4)22)23-18(21)15(12)16/h1,8,11,14-17,22H,2,6-7,9H2,3-4H3/t11?,14-,15+,16+,17-,19+/m0/s1
InChIKeyZGMYJLMUVIZKAF-AEAIJOCRSA-N
MW314.38 g/mol
LogP2.03
Rot. Bonds4

About (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

(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 (PubChem CID 155933436) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155933436
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(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
SMILESC#CCC(CC1=CC(=O)[C@H]2[C@H]3[C@@H]1C(=O)O[C@H]3C[C@@]2(C)O)C(=C)C
InChIInChI=1S/C19H22O4/c1-5-6-11(10(2)3)7-12-8-13(20)17-16-14(9-19(17,4)22)23-18(21)15(12)16/h1,8,11,14-17,22H,2,6-7,9H2,3-4H3/t11?,14-,15+,16+,17-,19+/m0/s1
InChIKeyZGMYJLMUVIZKAF-AEAIJOCRSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Scabrolide A
CID 637063
Dissectolide A
CID 21674234
12-Hydroxy-Scabrolide A
CID 71518546
sinugyrosanolide A
CID 76314712
(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
(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
(1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione
CID 163083914
Rameswaralide
CID 54704072
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
(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one
CID 166441325

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCC(CC1=CC(=O)[C@H]2[C@H]3[C@@H]1C(=O)O[C@H]3C[C@@]2(C)O)C(=C)C.
What is the InChIKey of (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?
The InChIKey is ZGMYJLMUVIZKAF-AEAIJOCRSA-N. The full InChI is InChI=1S/C19H22O4/c1-5-6-11(10(2)3)7-12-8-13(20)17-16-14(9-19(17,4)22)23-18(21)15(12)16/h1,8,11,14-17,22H,2,6-7,9H2,3-4H3/t11?,14-,15+,16+,17-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 314.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155933436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).