(6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione

C15H23NO4 — CID 139585529

IUPAC(6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione
SMILESC[C@H]1C[C@H](C)[C@@H]2CC[C@H](O)CC(=O)NC(=O)C[C@H]2C1=O
InChIInChI=1S/C15H23NO4/c1-8-5-9(2)15(20)12-7-14(19)16-13(18)6-10(17)3-4-11(8)12/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,10-,11-,12+/m0/s1
InChIKeyASXNZRSELVPGQC-UHFZAUJKSA-N
MW281.35 g/mol
LogP1.04
Rot. Bonds

About (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione

(6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione (PubChem CID 139585529) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione.

Molecular Properties

Compound Name(6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione
PubChem CID139585529
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione
SMILESC[C@H]1C[C@H](C)[C@@H]2CC[C@H](O)CC(=O)NC(=O)C[C@H]2C1=O
InChIInChI=1S/C15H23NO4/c1-8-5-9(2)15(20)12-7-14(19)16-13(18)6-10(17)3-4-11(8)12/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,10-,11-,12+/m0/s1
InChIKeyASXNZRSELVPGQC-UHFZAUJKSA-N
XLogP1.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione?
The IUPAC name of (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione (CID 139585529) is (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione.
What is the SMILES notation for (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione?
The canonical SMILES for (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione is C[C@H]1C[C@H](C)[C@@H]2CC[C@H](O)CC(=O)NC(=O)C[C@H]2C1=O.
What is the InChIKey of (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione?
The InChIKey is ASXNZRSELVPGQC-UHFZAUJKSA-N. The full InChI is InChI=1S/C15H23NO4/c1-8-5-9(2)15(20)12-7-14(19)16-13(18)6-10(17)3-4-11(8)12/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,10-,11-,12+/m0/s1.
What are the key properties of (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione?
(6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione has a molecular weight of 281.35 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS,9S,11S,12aR)-6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione is sourced from PubChem (CID 139585529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).