(4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione

C15H24O5 — CID 102429717

IUPAC(4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
SMILESCO[C@@H]1CC(=O)[C@@H]2CCCC[C@H](C)OC(=O)C[C@H]2[C@H]1O
InChIInChI=1S/C15H24O5/c1-9-5-3-4-6-10-11(7-14(17)20-9)15(18)13(19-2)8-12(10)16/h9-11,13,15,18H,3-8H2,1-2H3/t9-,10+,11+,13+,15+/m0/s1
InChIKeyHUDJNBASTKAXFK-FLTUUGLCSA-N
MW284.35 g/mol
LogP1.46
Rot. Bonds1

About (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione

(4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione (PubChem CID 102429717) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione.

Molecular Properties

Compound Name(4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
PubChem CID102429717
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
SMILESCO[C@@H]1CC(=O)[C@@H]2CCCC[C@H](C)OC(=O)C[C@H]2[C@H]1O
InChIInChI=1S/C15H24O5/c1-9-5-3-4-6-10-11(7-14(17)20-9)15(18)13(19-2)8-12(10)16/h9-11,13,15,18H,3-8H2,1-2H3/t9-,10+,11+,13+,15+/m0/s1
InChIKeyHUDJNBASTKAXFK-FLTUUGLCSA-N
XLogP1.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione?
The IUPAC name of (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione (CID 102429717) is (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione.
What is the SMILES notation for (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione?
The canonical SMILES for (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione is CO[C@@H]1CC(=O)[C@@H]2CCCC[C@H](C)OC(=O)C[C@H]2[C@H]1O.
What is the InChIKey of (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione?
The InChIKey is HUDJNBASTKAXFK-FLTUUGLCSA-N. The full InChI is InChI=1S/C15H24O5/c1-9-5-3-4-6-10-11(7-14(17)20-9)15(18)13(19-2)8-12(10)16/h9-11,13,15,18H,3-8H2,1-2H3/t9-,10+,11+,13+,15+/m0/s1.
What are the key properties of (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione?
(4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione has a molecular weight of 284.35 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aR,11R,12R,12aR)-12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione is sourced from PubChem (CID 102429717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).