(1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione

C19H25BO4 — CID 124896398

IUPAC(1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione
SMILESCOB1C[C@H]2CC3=C4CCCC[C@@H]4[C@@H]4C(=O)OC(=O)[C@@H]4[C@@H]3[C@@H](C1)C2
InChIInChI=1S/C19H25BO4/c1-23-20-8-10-6-11(9-20)15-14(7-10)12-4-2-3-5-13(12)16-17(15)19(22)24-18(16)21/h10-11,13,15-17H,2-9H2,1H3/t10-,11-,13+,15-,16+,17-/m1/s1
InChIKeyROKKFFSXDVDAEI-INCJGEJSSA-N
MW328.22 g/mol
LogP3.10
Rot. Bonds1

About (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione

(1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione (PubChem CID 124896398) has the molecular formula C19H25BO4 and a molecular weight of 328.22 g/mol. Its IUPAC name is (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione.

Molecular Properties

Compound Name(1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione
PubChem CID124896398
Molecular FormulaC19H25BO4
Molecular Weight328.22 g/mol
Exact Mass328.18
IUPAC Name(1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione
SMILESCOB1C[C@H]2CC3=C4CCCC[C@@H]4[C@@H]4C(=O)OC(=O)[C@@H]4[C@@H]3[C@@H](C1)C2
InChIInChI=1S/C19H25BO4/c1-23-20-8-10-6-11(9-20)15-14(7-10)12-4-2-3-5-13(12)16-17(15)19(22)24-18(16)21/h10-11,13,15-17H,2-9H2,1H3/t10-,11-,13+,15-,16+,17-/m1/s1
InChIKeyROKKFFSXDVDAEI-INCJGEJSSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-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

(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
CID 98532966
(1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione
CID 102466908
(3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione
CID 10890632
2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole
CID 140592134
(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 98116525
dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate
CID 11005204
(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione
CID 22295820
4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 628856
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98507182
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
(3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one
CID 1378996

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione?
The IUPAC name of (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione (CID 124896398) is (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione.
What is the SMILES notation for (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione?
The canonical SMILES for (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione is COB1C[C@H]2CC3=C4CCCC[C@@H]4[C@@H]4C(=O)OC(=O)[C@@H]4[C@@H]3[C@@H](C1)C2.
What is the InChIKey of (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione?
The InChIKey is ROKKFFSXDVDAEI-INCJGEJSSA-N. The full InChI is InChI=1S/C19H25BO4/c1-23-20-8-10-6-11(9-20)15-14(7-10)12-4-2-3-5-13(12)16-17(15)19(22)24-18(16)21/h10-11,13,15-17H,2-9H2,1H3/t10-,11-,13+,15-,16+,17-/m1/s1.
What are the key properties of (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione?
(1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione has a molecular weight of 328.22 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione is sourced from PubChem (CID 124896398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).