[(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate

C23H33NO7 — CID 46865129

IUPAC[(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC/C1=C/[C@H]2OC(=O)[C@H](CN3CCOCC3)[C@@H]2[C@H](OC(=O)C(C)C)C[C@@](C)(O)/C=C/C1=O
InChIInChI=1S/C23H33NO7/c1-14(2)21(26)31-19-12-23(4,28)6-5-17(25)15(3)11-18-20(19)16(22(27)30-18)13-24-7-9-29-10-8-24/h5-6,11,14,16,18-20,28H,7-10,12-13H2,1-4H3/b6-5+,15-11-/t16-,18-,19-,20+,23+/m1/s1
InChIKeyFAZPQWYGMVBMHY-UGYYYRRYSA-N
MW435.52 g/mol
LogP1.27
Rot. Bonds4

About [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate

[(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate (PubChem CID 46865129) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID46865129
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name[(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC/C1=C/[C@H]2OC(=O)[C@H](CN3CCOCC3)[C@@H]2[C@H](OC(=O)C(C)C)C[C@@](C)(O)/C=C/C1=O
InChIInChI=1S/C23H33NO7/c1-14(2)21(26)31-19-12-23(4,28)6-5-17(25)15(3)11-18-20(19)16(22(27)30-18)13-24-7-9-29-10-8-24/h5-6,11,14,16,18-20,28H,7-10,12-13H2,1-4H3/b6-5+,15-11-/t16-,18-,19-,20+,23+/m1/s1
InChIKeyFAZPQWYGMVBMHY-UGYYYRRYSA-N
XLogP1.27
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate (CID 46865129) is [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate is C/C1=C/[C@H]2OC(=O)[C@H](CN3CCOCC3)[C@@H]2[C@H](OC(=O)C(C)C)C[C@@](C)(O)/C=C/C1=O.
What is the InChIKey of [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The InChIKey is FAZPQWYGMVBMHY-UGYYYRRYSA-N. The full InChI is InChI=1S/C23H33NO7/c1-14(2)21(26)31-19-12-23(4,28)6-5-17(25)15(3)11-18-20(19)16(22(27)30-18)13-24-7-9-29-10-8-24/h5-6,11,14,16,18-20,28H,7-10,12-13H2,1-4H3/b6-5+,15-11-/t16-,18-,19-,20+,23+/m1/s1.
What are the key properties of [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
[(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate has a molecular weight of 435.52 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-2,9-dioxo-3a,4,5,11a-tetrahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 46865129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).