(6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione

C23H23ClO5 — CID 25108108

IUPAC(6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILESC/C=C(\C)C(=O)C1=C2C3=COC(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O
InChIInChI=1S/C23H23ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12H,6H2,1-5H3/b9-8+,13-7+/t12-,23-/m0/s1
InChIKeyXEBNYZYYHZZSJR-IIWQDEIUSA-N
MW414.89 g/mol
LogP4.61
Rot. Bonds5

About (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione

(6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione (PubChem CID 25108108) has the molecular formula C23H23ClO5 and a molecular weight of 414.89 g/mol. Its IUPAC name is (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
PubChem CID25108108
Molecular FormulaC23H23ClO5
Molecular Weight414.89 g/mol
Exact Mass414.12
IUPAC Name(6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILESC/C=C(\C)C(=O)C1=C2C3=COC(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O
InChIInChI=1S/C23H23ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12H,6H2,1-5H3/b9-8+,13-7+/t12-,23-/m0/s1
InChIKeyXEBNYZYYHZZSJR-IIWQDEIUSA-N
XLogP4.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione (CID 25108108) is (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione is C/C=C(\C)C(=O)C1=C2C3=COC(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O.
What is the InChIKey of (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione?
The InChIKey is XEBNYZYYHZZSJR-IIWQDEIUSA-N. The full InChI is InChI=1S/C23H23ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12H,6H2,1-5H3/b9-8+,13-7+/t12-,23-/m0/s1.
What are the key properties of (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione?
(6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione has a molecular weight of 414.89 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 25108108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).