(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C22H30O5 — CID 163052049

IUPAC(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESC[C@H]1CCC[C@H](O)CC(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C22H30O5/c1-12-3-2-4-14(23)9-21(25)20-10-18-16(19(20)11-22(26)27-12)6-5-13-7-15(24)8-17(13)18/h5-6,10,12-19,23-24H,2-4,7-9,11H2,1H3/t12-,13+,14-,15+,16+,17+,18+,19-/m0/s1
InChIKeyFBWYQNZKKXGOEY-CFOZNBRNSA-N
MW374.48 g/mol
LogP2.56
Rot. Bonds

About (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 163052049) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID163052049
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESC[C@H]1CCC[C@H](O)CC(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C22H30O5/c1-12-3-2-4-14(23)9-21(25)20-10-18-16(19(20)11-22(26)27-12)6-5-13-7-15(24)8-17(13)18/h5-6,10,12-19,23-24H,2-4,7-9,11H2,1H3/t12-,13+,14-,15+,16+,17+,18+,19-/m0/s1
InChIKeyFBWYQNZKKXGOEY-CFOZNBRNSA-N
XLogP2.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione with MolForge

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Related Compounds

(1S,2R,5S,7R,9R,10S,14S,15S,19R)-19-ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 135746464
7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane
CID 91279475
4-hydroxy-8-methyloxocan-2-one
CID 78385790
trans-(4S,14S)-4-hydroxy-14-methyl-oxacyclotetradecan-2-one
CID 10377093
(1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione
CID 10522100
2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid
CID 100916376
(1S,2S,5R,7R,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14,19-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 172866619
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 7059495
(1S,2R,3E,7R,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11893225
(1R,2R,3E,7S,11E)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 70832428
(1R,13S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 129010449
(1S,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11869391

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 163052049) is (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is C[C@H]1CCC[C@H](O)CC(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is FBWYQNZKKXGOEY-CFOZNBRNSA-N. The full InChI is InChI=1S/C22H30O5/c1-12-3-2-4-14(23)9-21(25)20-10-18-16(19(20)11-22(26)27-12)6-5-13-7-15(24)8-17(13)18/h5-6,10,12-19,23-24H,2-4,7-9,11H2,1H3/t12-,13+,14-,15+,16+,17+,18+,19-/m0/s1.
What are the key properties of (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 374.48 g/mol, XLogP of 2.56, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 163052049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).