(3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione

C16H15NO3 — CID 162435861

IUPAC(3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILES[H]/N=C/C1CC(/C=C\c2ccccc2)[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C16H15NO3/c17-9-12-8-11(7-6-10-4-2-1-3-5-10)13-14(12)16(19)20-15(13)18/h1-7,9,11-14,17H,8H2/b7-6-,17-9+/t11?,12?,13-,14+/m0/s1
InChIKeyJSJGVYFJLYEKMP-BZFUZRJTSA-N
MW269.30 g/mol
LogP2.30
Rot. Bonds3

About (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione

(3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (PubChem CID 162435861) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
PubChem CID162435861
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILES[H]/N=C/C1CC(/C=C\c2ccccc2)[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C16H15NO3/c17-9-12-8-11(7-6-10-4-2-1-3-5-10)13-14(12)16(19)20-15(13)18/h1-7,9,11-14,17H,8H2/b7-6-,17-9+/t11?,12?,13-,14+/m0/s1
InChIKeyJSJGVYFJLYEKMP-BZFUZRJTSA-N
XLogP2.30
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 151128115
(3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 162435839
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
3-hydroxy-4-(2-phenylethenyl)oxolane-2,5-dione
CID 137333511
2-[(E)-2-phenylethenyl]cyclopropan-1-amine;hydrochloride
CID 122640919
(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 102049388
(3S,3aR,6R,6aR)-3,6-bis(2-phenylethenyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 170021549
4-(2-phenylethenyl)pyrrolidin-2-one
CID 154016573
(3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 139250301
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
(1R,2R,4S,6R)-6-[(E)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-amine
CID 102006219

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The IUPAC name of (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (CID 162435861) is (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.
What is the SMILES notation for (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is [H]/N=C/C1CC(/C=C\c2ccccc2)[C@@H]2C(=O)OC(=O)[C@H]12.
What is the InChIKey of (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The InChIKey is JSJGVYFJLYEKMP-BZFUZRJTSA-N. The full InChI is InChI=1S/C16H15NO3/c17-9-12-8-11(7-6-10-4-2-1-3-5-10)13-14(12)16(19)20-15(13)18/h1-7,9,11-14,17H,8H2/b7-6-,17-9+/t11?,12?,13-,14+/m0/s1.
What are the key properties of (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
(3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 162435861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).