(3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

C17H18O5 — CID 139587312

IUPAC(3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(C)=O)[C@H]1C2
InChIInChI=1S/C17H18O5/c1-4-5-11-6-10-7-13-14(9(2)18)16(20)22-17(13,3)15(19)12(10)8-21-11/h4-6,13-14H,7-8H2,1-3H3/b5-4+/t13-,14-,17-/m1/s1
InChIKeyGIKQHOXMDCDAPT-NCDRGUHDSA-N
MW302.33 g/mol
LogP1.88
Rot. Bonds2

About (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

(3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione (PubChem CID 139587312) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name(3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
PubChem CID139587312
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(C)=O)[C@H]1C2
InChIInChI=1S/C17H18O5/c1-4-5-11-6-10-7-13-14(9(2)18)16(20)22-17(13,3)15(19)12(10)8-21-11/h4-6,13-14H,7-8H2,1-3H3/b5-4+/t13-,14-,17-/m1/s1
InChIKeyGIKQHOXMDCDAPT-NCDRGUHDSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
The IUPAC name of (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione (CID 139587312) is (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
The canonical SMILES for (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione is C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(C)=O)[C@H]1C2.
What is the InChIKey of (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
The InChIKey is GIKQHOXMDCDAPT-NCDRGUHDSA-N. The full InChI is InChI=1S/C17H18O5/c1-4-5-11-6-10-7-13-14(9(2)18)16(20)22-17(13,3)15(19)12(10)8-21-11/h4-6,13-14H,7-8H2,1-3H3/b5-4+/t13-,14-,17-/m1/s1.
What are the key properties of (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
(3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione has a molecular weight of 302.33 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9aR)-3-acetyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 139587312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).