(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione

C23H28O5 — CID 163074897

IUPAC(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=C[C@@H]3[C@@H](C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1
InChIInChI=1S/C23H28O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14,18,20H,4,6-9,11H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1
InChIKeyORJQJZWWJUNMQV-ODTNPMSZSA-N
MW384.47 g/mol
LogP4.35
Rot. Bonds8

About (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione

(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione (PubChem CID 163074897) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
PubChem CID163074897
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=C[C@@H]3[C@@H](C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1
InChIInChI=1S/C23H28O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14,18,20H,4,6-9,11H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1
InChIKeyORJQJZWWJUNMQV-ODTNPMSZSA-N
XLogP4.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione?
The IUPAC name of (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione (CID 163074897) is (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione?
The canonical SMILES for (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione is C/C=C/C1=CC2=C[C@@H]3[C@@H](C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1.
What is the InChIKey of (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione?
The InChIKey is ORJQJZWWJUNMQV-ODTNPMSZSA-N. The full InChI is InChI=1S/C23H28O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14,18,20H,4,6-9,11H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1.
What are the key properties of (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione?
(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione has a molecular weight of 384.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 163074897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).