5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one

C25H37NO7 — CID 123393470

IUPAC5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCO[C@@H](C(=O)CC1COc2ccccc2N(C(C)C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C25H37NO7/c1-15(2)26-17-9-7-8-10-20(17)33-14-16(24(26)31)13-19(28)23(32-6)22(30)21(29)18(27)11-12-25(3,4)5/h7-12,15-16,18,21-23,27,29-30H,13-14H2,1-6H3/b12-11+/t16?,18-,21+,22-,23+/m1/s1
InChIKeyJPKDLNIPGOAMRR-MXVYFJOOSA-N
MW463.57 g/mol
LogP2.10
Rot. Bonds9

About 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 123393470) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID123393470
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCO[C@@H](C(=O)CC1COc2ccccc2N(C(C)C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C25H37NO7/c1-15(2)26-17-9-7-8-10-20(17)33-14-16(24(26)31)13-19(28)23(32-6)22(30)21(29)18(27)11-12-25(3,4)5/h7-12,15-16,18,21-23,27,29-30H,13-14H2,1-6H3/b12-11+/t16?,18-,21+,22-,23+/m1/s1
InChIKeyJPKDLNIPGOAMRR-MXVYFJOOSA-N
XLogP2.10
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 123393470) is 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one is CO[C@@H](C(=O)CC1COc2ccccc2N(C(C)C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C.
What is the InChIKey of 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is JPKDLNIPGOAMRR-MXVYFJOOSA-N. The full InChI is InChI=1S/C25H37NO7/c1-15(2)26-17-9-7-8-10-20(17)33-14-16(24(26)31)13-19(28)23(32-6)22(30)21(29)18(27)11-12-25(3,4)5/h7-12,15-16,18,21-23,27,29-30H,13-14H2,1-6H3/b12-11+/t16?,18-,21+,22-,23+/m1/s1.
What are the key properties of 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 463.57 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-[(E,3R,4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-9,9-dimethyl-2-oxodec-7-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 123393470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).