(3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione

C22H28O5 — CID 170990802

IUPAC(3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione
SMILESC/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@@]1(C)C2
InChIInChI=1S/C22H28O5/c1-5-7-8-10-17(23)18-20(25)27-22(4)19(24)16-13-26-15(9-6-2)11-14(16)12-21(18,22)3/h6,9,11,18H,5,7-8,10,12-13H2,1-4H3/b9-6-/t18-,21+,22-/m0/s1
InChIKeyHITCYFHLRMERMC-HOLUQDPGSA-N
MW372.46 g/mol
LogP3.83
Rot. Bonds6

About (3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione

(3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione (PubChem CID 170990802) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name(3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione
PubChem CID170990802
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione
SMILESC/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@@]1(C)C2
InChIInChI=1S/C22H28O5/c1-5-7-8-10-17(23)18-20(25)27-22(4)19(24)16-13-26-15(9-6-2)11-14(16)12-21(18,22)3/h6,9,11,18H,5,7-8,10,12-13H2,1-4H3/b9-6-/t18-,21+,22-/m0/s1
InChIKeyHITCYFHLRMERMC-HOLUQDPGSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.83
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)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione?
The IUPAC name of (3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione (CID 170990802) is (3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for (3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione?
The canonical SMILES for (3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[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(=O)CCCCC)[C@@]1(C)C2.
What is the InChIKey of (3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione?
The InChIKey is HITCYFHLRMERMC-HOLUQDPGSA-N. The full InChI is InChI=1S/C22H28O5/c1-5-7-8-10-17(23)18-20(25)27-22(4)19(24)16-13-26-15(9-6-2)11-14(16)12-21(18,22)3/h6,9,11,18H,5,7-8,10,12-13H2,1-4H3/b9-6-/t18-,21+,22-/m0/s1.
What are the key properties of (3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione?
(3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione has a molecular weight of 372.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 170990802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).