[9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate

C25H39NO7 — CID 4835696

IUPAC[9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
SMILESCC(=O)OC1CC(O)C2(C)C(OC(C)=O)C3C(CC(C)C12)OC(=O)C3CN1CCCCCC1
InChIInChI=1S/C25H39NO7/c1-14-11-18-21(17(24(30)33-18)13-26-9-7-5-6-8-10-26)23(32-16(3)28)25(4)20(29)12-19(22(14)25)31-15(2)27/h14,17-23,29H,5-13H2,1-4H3
InChIKeyNBSGWPHGOSGHFG-UHFFFAOYSA-N
MW465.59 g/mol
LogP2.31
Rot. Bonds4

About [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate

[9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate (PubChem CID 4835696) has the molecular formula C25H39NO7 and a molecular weight of 465.59 g/mol. Its IUPAC name is [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate.

Molecular Properties

Compound Name[9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
PubChem CID4835696
Molecular FormulaC25H39NO7
Molecular Weight465.59 g/mol
Exact Mass465.27
IUPAC Name[9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
SMILESCC(=O)OC1CC(O)C2(C)C(OC(C)=O)C3C(CC(C)C12)OC(=O)C3CN1CCCCCC1
InChIInChI=1S/C25H39NO7/c1-14-11-18-21(17(24(30)33-18)13-26-9-7-5-6-8-10-26)23(32-16(3)28)25(4)20(29)12-19(22(14)25)31-15(2)27/h14,17-23,29H,5-13H2,1-4H3
InChIKeyNBSGWPHGOSGHFG-UHFFFAOYSA-N
XLogP2.31
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate?
The IUPAC name of [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate (CID 4835696) is [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate.
What is the SMILES notation for [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate?
The canonical SMILES for [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate is CC(=O)OC1CC(O)C2(C)C(OC(C)=O)C3C(CC(C)C12)OC(=O)C3CN1CCCCCC1.
What is the InChIKey of [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate?
The InChIKey is NBSGWPHGOSGHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO7/c1-14-11-18-21(17(24(30)33-18)13-26-9-7-5-6-8-10-26)23(32-16(3)28)25(4)20(29)12-19(22(14)25)31-15(2)27/h14,17-23,29H,5-13H2,1-4H3.
What are the key properties of [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate?
[9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate has a molecular weight of 465.59 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyloxy-1-(azepan-1-ylmethyl)-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate is sourced from PubChem (CID 4835696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).