(4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione

C14H20O4 — CID 163045120

IUPAC(4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
SMILESC[C@H]1CCCC[C@H]2C(=O)C=C[C@@H](O)[C@@H]2CC(=O)O1
InChIInChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h6-7,9-11,13,16H,2-5,8H2,1H3/t9-,10+,11+,13+/m0/s1
InChIKeyWTQWDNIIFGEBSZ-SBFPOUOMSA-N
MW252.31 g/mol
LogP1.61
Rot. Bonds

About (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione

(4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione (PubChem CID 163045120) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione.

Molecular Properties

Compound Name(4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
PubChem CID163045120
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
SMILESC[C@H]1CCCC[C@H]2C(=O)C=C[C@@H](O)[C@@H]2CC(=O)O1
InChIInChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h6-7,9-11,13,16H,2-5,8H2,1H3/t9-,10+,11+,13+/m0/s1
InChIKeyWTQWDNIIFGEBSZ-SBFPOUOMSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-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

Sch 642305
CID 637324
(8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 23760128
Prostaglandin A1 ethyl ester
CID 12149511
Glabramycin C
CID 44131329
Prostaglandin A1 methyl ester
CID 10427969
[(E,2R)-7-hydroxy-6-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]hept-5-en-2-yl] acetate
CID 101995252
9-oxo-15S-Hydroxy-prosta-10,13E-dien-1-oic acid, ethyl ester
CID 132282630
prostaglandin A1(1-)
CID 22796709
7-(6-Methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid
CID 74929622
methyl (E,8S)-8-hydroxy-10-[(1S,5R)-5-methyl-4-oxocyclopent-2-en-1-yl]dec-9-enoate
CID 101635705
methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate
CID 162964301
methyl 8-[(1S,5R)-5-[(E,2R)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate
CID 162964302

Frequently Asked Questions

What is the IUPAC name of (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
The IUPAC name of (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione (CID 163045120) is (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione.
What is the SMILES notation for (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
The canonical SMILES for (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione is C[C@H]1CCCC[C@H]2C(=O)C=C[C@@H](O)[C@@H]2CC(=O)O1.
What is the InChIKey of (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
The InChIKey is WTQWDNIIFGEBSZ-SBFPOUOMSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h6-7,9-11,13,16H,2-5,8H2,1H3/t9-,10+,11+,13+/m0/s1.
What are the key properties of (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
(4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione has a molecular weight of 252.31 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione is sourced from PubChem (CID 163045120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).