(6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C24H30O5 — CID 139588519

IUPAC(6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(=O)CCCCCCCC)[C@H]3C2=CO1
InChIInChI=1S/C24H30O5/c1-4-6-7-8-9-10-12-19(25)21-22-18-15-28-17(11-5-2)13-16(18)14-20(26)24(22,3)29-23(21)27/h5,11,13-15,21-22H,4,6-10,12H2,1-3H3/b11-5+/t21-,22-,24+/m1/s1
InChIKeyMGXIYWIJISLRMT-AVVHGWNQSA-N
MW398.50 g/mol
LogP4.74
Rot. Bonds9

About (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

(6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 139588519) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID139588519
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(=O)CCCCCCCC)[C@H]3C2=CO1
InChIInChI=1S/C24H30O5/c1-4-6-7-8-9-10-12-19(25)21-22-18-15-28-17(11-5-2)13-16(18)14-20(26)24(22,3)29-23(21)27/h5,11,13-15,21-22H,4,6-10,12H2,1-3H3/b11-5+/t21-,22-,24+/m1/s1
InChIKeyMGXIYWIJISLRMT-AVVHGWNQSA-N
XLogP4.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.74
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 (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 139588519) is (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is C/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(=O)CCCCCCCC)[C@H]3C2=CO1.
What is the InChIKey of (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is MGXIYWIJISLRMT-AVVHGWNQSA-N. The full InChI is InChI=1S/C24H30O5/c1-4-6-7-8-9-10-12-19(25)21-22-18-15-28-17(11-5-2)13-16(18)14-20(26)24(22,3)29-23(21)27/h5,11,13-15,21-22H,4,6-10,12H2,1-3H3/b11-5+/t21-,22-,24+/m1/s1.
What are the key properties of (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 398.50 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,9aS)-6a-methyl-9-nonanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 139588519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).