prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23752401) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23752401
Molecular Formula	C26H40N2O6
Molecular Weight	476.61 g/mol
Exact Mass	476.29
IUPAC Name	prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)CCCCC)C23CC[C@]1(C)O3
InChI	InChI=1S/C26H40N2O6/c1-6-10-11-15-27(14-7-2)23(31)21-26-13-12-25(5,34-26)20(24(32)33-16-8-3)19(26)22(30)28(21)18(9-4)17-29/h7-8,18-21,29H,2-3,6,9-17H2,1,4-5H3/t18-,19-,20+,21?,25-,26?/m0/s1
InChIKey	KHJDFTPVARUAFO-QPOIYRKHSA-N
XLogP	2.46
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23752401) is prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)CCCCC)C23CC[C@]1(C)O3.

What is the InChIKey of prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is KHJDFTPVARUAFO-QPOIYRKHSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-6-10-11-15-27(14-7-2)23(31)21-26-13-12-25(5,34-26)20(24(32)33-16-8-3)19(26)22(30)28(21)18(9-4)17-29/h7-8,18-21,29H,2-3,6,9-17H2,1,4-5H3/t18-,19-,20+,21?,25-,26?/m0/s1.

What are the key properties of prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 2.46, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23752401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).