methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate

C16H23BrO5 — CID 10833291

IUPACmethyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@H](O)[C@@H](Br)[C@@]1(C)CC
InChIInChI=1S/C16H23BrO5/c1-6-16(4)10(8(3)14(19)21-5)12-9(11(18)13(16)17)7(2)15(20)22-12/h7,9-13,18H,3,6H2,1-2,4-5H3/t7-,9+,10+,11-,12-,13+,16-/m0/s1
InChIKeyAEVVUSDKTBIMJZ-XBHVNDETSA-N
MW375.26 g/mol
LogP2.06
Rot. Bonds3

About methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate

methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate (PubChem CID 10833291) has the molecular formula C16H23BrO5 and a molecular weight of 375.26 g/mol. Its IUPAC name is methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
PubChem CID10833291
Molecular FormulaC16H23BrO5
Molecular Weight375.26 g/mol
Exact Mass374.07
IUPAC Namemethyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@H](O)[C@@H](Br)[C@@]1(C)CC
InChIInChI=1S/C16H23BrO5/c1-6-16(4)10(8(3)14(19)21-5)12-9(11(18)13(16)17)7(2)15(20)22-12/h7,9-13,18H,3,6H2,1-2,4-5H3/t7-,9+,10+,11-,12-,13+,16-/m0/s1
InChIKeyAEVVUSDKTBIMJZ-XBHVNDETSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(3S,3aS,6S,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 11161755
[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 74105485
[(3R,3aR,4R,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162991904
6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14162546
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
methyl 2-(4-ethyl-5-oxooxolan-3-yl)prop-2-enoate
CID 141101619
5-hydroxy-4-(1-methoxypropyl)-3-methyloxolan-2-one
CID 163720234
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(3aR,9R,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 5317846
(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 124868662
4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 162977726
[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
CID 162917537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate (CID 10833291) is methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@H](O)[C@@H](Br)[C@@]1(C)CC.
What is the InChIKey of methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate?
The InChIKey is AEVVUSDKTBIMJZ-XBHVNDETSA-N. The full InChI is InChI=1S/C16H23BrO5/c1-6-16(4)10(8(3)14(19)21-5)12-9(11(18)13(16)17)7(2)15(20)22-12/h7,9-13,18H,3,6H2,1-2,4-5H3/t7-,9+,10+,11-,12-,13+,16-/m0/s1.
What are the key properties of methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate?
methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate has a molecular weight of 375.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate is sourced from PubChem (CID 10833291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).