(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one

C20H28O5 — CID 131970790

IUPAC(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
SMILESCC(C)[C@@H]1C/C=C/CCCC[C@@H](O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H28O5/c1-13(2)18-9-7-5-3-4-6-8-15(21)10-14-11-16(22)12-17(23)19(14)20(24)25-18/h5,7,11-13,15,18,21-23H,3-4,6,8-10H2,1-2H3/b7-5+/t15-,18+/m1/s1
InChIKeyGIJFJTLKMADQRD-USVNEQSZSA-N
MW348.44 g/mol
LogP3.70
Rot. Bonds1

About (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one

(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one (PubChem CID 131970790) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one.

Molecular Properties

Compound Name(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
PubChem CID131970790
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
SMILESCC(C)[C@@H]1C/C=C/CCCC[C@@H](O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H28O5/c1-13(2)18-9-7-5-3-4-6-8-15(21)10-14-11-16(22)12-17(23)19(14)20(24)25-18/h5,7,11-13,15,18,21-23H,3-4,6,8-10H2,1-2H3/b7-5+/t15-,18+/m1/s1
InChIKeyGIJFJTLKMADQRD-USVNEQSZSA-N
XLogP3.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one 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

2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide
CID 91481161
methyl 2-[(E)-[(4S,6E)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-ylidene]amino]oxyacetate
CID 24823145
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
(6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143627494
(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
CID 122380353
16,18-dihydroxy-10-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
CID 162818716
(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde
CID 131970651
16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one
CID 90830516
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393
2-[[(4S,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
CID 123454676
2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
CID 123273652
(4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 131982488

Frequently Asked Questions

What is the IUPAC name of (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one?
The IUPAC name of (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one (CID 131970790) is (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one.
What is the SMILES notation for (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one?
The canonical SMILES for (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one is CC(C)[C@@H]1C/C=C/CCCC[C@@H](O)Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one?
The InChIKey is GIJFJTLKMADQRD-USVNEQSZSA-N. The full InChI is InChI=1S/C20H28O5/c1-13(2)18-9-7-5-3-4-6-8-15(21)10-14-11-16(22)12-17(23)19(14)20(24)25-18/h5,7,11-13,15,18,21-23H,3-4,6,8-10H2,1-2H3/b7-5+/t15-,18+/m1/s1.
What are the key properties of (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one?
(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one has a molecular weight of 348.44 g/mol, XLogP of 3.70, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one is sourced from PubChem (CID 131970790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).