(9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one

C23H28O5 — CID 53244077

IUPAC(9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)[C@@H](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/h5,10,12-14,21,25H,4,6-9,11H2,1-3H3/b10-5+/t21-,23+/m0/s1
InChIKeyQJDKAFMLUWHXPD-BQWZEFPDSA-N
MW384.47 g/mol
LogP4.20
Rot. Bonds8

About (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one

(9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one (PubChem CID 53244077) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one.

Molecular Properties

Compound Name(9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one
PubChem CID53244077
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)[C@@H](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/h5,10,12-14,21,25H,4,6-9,11H2,1-3H3/b10-5+/t21-,23+/m0/s1
InChIKeyQJDKAFMLUWHXPD-BQWZEFPDSA-N
XLogP4.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one?
The IUPAC name of (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one (CID 53244077) is (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one.
What is the SMILES notation for (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one?
The canonical SMILES for (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one is C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)[C@@H](O)C2=CO1.
What is the InChIKey of (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one?
The InChIKey is QJDKAFMLUWHXPD-BQWZEFPDSA-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/h5,10,12-14,21,25H,4,6-9,11H2,1-3H3/b10-5+/t21-,23+/m0/s1.
What are the key properties of (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one?
(9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one has a molecular weight of 384.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,9aR)-9-hydroxy-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-9H-furo[3,2-g]isochromen-2-one is sourced from PubChem (CID 53244077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).