(3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one

C16H22O4 — CID 160822746

IUPAC(3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one
SMILES[2H]C1=C[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@H](OC)C1=O
InChIInChI=1S/C16H22O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,7-8,12-14H,6,9H2,1-4H3/t12-,13-,14-,15-,16+/m1/s1/i7D
InChIKeySFTKRJHCMQJZSJ-RLUWAOGRSA-N
MW279.35 g/mol
LogP2.04
Rot. Bonds4

About (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one

(3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one (PubChem CID 160822746) has the molecular formula C16H22O4 and a molecular weight of 279.35 g/mol. Its IUPAC name is (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one.

Molecular Properties

Compound Name(3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one
PubChem CID160822746
Molecular FormulaC16H22O4
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name(3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one
SMILES[2H]C1=C[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@H](OC)C1=O
InChIInChI=1S/C16H22O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,7-8,12-14H,6,9H2,1-4H3/t12-,13-,14-,15-,16+/m1/s1/i7D
InChIKeySFTKRJHCMQJZSJ-RLUWAOGRSA-N
XLogP2.04
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
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 (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one?
The IUPAC name of (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one (CID 160822746) is (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one.
What is the SMILES notation for (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one?
The canonical SMILES for (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one is [2H]C1=C[C@]2(CO2)[C@@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@H](OC)C1=O.
What is the InChIKey of (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one?
The InChIKey is SFTKRJHCMQJZSJ-RLUWAOGRSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,7-8,12-14H,6,9H2,1-4H3/t12-,13-,14-,15-,16+/m1/s1/i7D.
What are the key properties of (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one?
(3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one has a molecular weight of 279.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one is sourced from PubChem (CID 160822746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).