ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate

C17H22O5 — CID 157376843

IUPACethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
SMILESC=C(C)C1C[C@]2(O)C(C(=O)OCC)C(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C17H22O5/c1-4-21-14(18)13-15(19)22-17-8-6-5-7-12(17)11(10(2)3)9-16(13,17)20/h5-6,11-13,20H,2,4,7-9H2,1,3H3/t11?,12-,13?,16+,17-/m1/s1
InChIKeyBKKPJZXVKABNPG-OEGYUGMDSA-N
MW306.36 g/mol
LogP1.75
Rot. Bonds3

About ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate

ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate (PubChem CID 157376843) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
PubChem CID157376843
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nameethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
SMILESC=C(C)C1C[C@]2(O)C(C(=O)OCC)C(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C17H22O5/c1-4-21-14(18)13-15(19)22-17-8-6-5-7-12(17)11(10(2)3)9-16(13,17)20/h5-6,11-13,20H,2,4,7-9H2,1,3H3/t11?,12-,13?,16+,17-/m1/s1
InChIKeyBKKPJZXVKABNPG-OEGYUGMDSA-N
XLogP1.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The IUPAC name of ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate (CID 157376843) is ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate.
What is the SMILES notation for ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The canonical SMILES for ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate is C=C(C)C1C[C@]2(O)C(C(=O)OCC)C(=O)O[C@@]23CC=CC[C@H]13.
What is the InChIKey of ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The InChIKey is BKKPJZXVKABNPG-OEGYUGMDSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-21-14(18)13-15(19)22-17-8-6-5-7-12(17)11(10(2)3)9-16(13,17)20/h5-6,11-13,20H,2,4,7-9H2,1,3H3/t11?,12-,13?,16+,17-/m1/s1.
What are the key properties of ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate is sourced from PubChem (CID 157376843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).