(1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione

C17H20O4 — CID 6917339

IUPAC(1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESC=CC[C@]12O[C@H]1C(=O)C1=C(C=C[C@@H](CCCC)[C@H]1O)C2=O
InChIInChI=1S/C17H20O4/c1-3-5-6-10-7-8-11-12(13(10)18)14(19)16-17(21-16,9-4-2)15(11)20/h4,7-8,10,13,16,18H,2-3,5-6,9H2,1H3/t10-,13-,16+,17-/m1/s1
InChIKeyQDTKAVGZIQOPMC-ZLDMJSGGSA-N
MW288.34 g/mol
LogP1.89
Rot. Bonds5

About (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione

(1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 6917339) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name(1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID6917339
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESC=CC[C@]12O[C@H]1C(=O)C1=C(C=C[C@@H](CCCC)[C@H]1O)C2=O
InChIInChI=1S/C17H20O4/c1-3-5-6-10-7-8-11-12(13(10)18)14(19)16-17(21-16,9-4-2)15(11)20/h4,7-8,10,13,16,18H,2-3,5-6,9H2,1H3/t10-,13-,16+,17-/m1/s1
InChIKeyQDTKAVGZIQOPMC-ZLDMJSGGSA-N
XLogP1.89
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione (CID 6917339) is (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione is C=CC[C@]12O[C@H]1C(=O)C1=C(C=C[C@@H](CCCC)[C@H]1O)C2=O.
What is the InChIKey of (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is QDTKAVGZIQOPMC-ZLDMJSGGSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-5-6-10-7-8-11-12(13(10)18)14(19)16-17(21-16,9-4-2)15(11)20/h4,7-8,10,13,16,18H,2-3,5-6,9H2,1H3/t10-,13-,16+,17-/m1/s1.
What are the key properties of (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione?
(1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 288.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3R,4R,7aS)-4-butyl-3-hydroxy-7a-prop-2-enyl-3,4-dihydro-1aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 6917339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).