(5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one

C15H18O5 — CID 162933265

IUPAC(5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one
SMILESC=C1C[C@H](C[C@H](C)C(=O)C[C@H]2COC(=O)C2=C)OC1=O
InChIInChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h8,11-12H,2-7H2,1H3/t8-,11-,12-/m0/s1
InChIKeyWGAYVDVJAJUGKO-UWJYBYFXSA-N
MW278.30 g/mol
LogP1.57
Rot. Bonds5

About (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one

(5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one (PubChem CID 162933265) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one
PubChem CID162933265
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one
SMILESC=C1C[C@H](C[C@H](C)C(=O)C[C@H]2COC(=O)C2=C)OC1=O
InChIInChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h8,11-12H,2-7H2,1H3/t8-,11-,12-/m0/s1
InChIKeyWGAYVDVJAJUGKO-UWJYBYFXSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one?
The IUPAC name of (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one (CID 162933265) is (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one.
What is the SMILES notation for (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one?
The canonical SMILES for (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one is C=C1C[C@H](C[C@H](C)C(=O)C[C@H]2COC(=O)C2=C)OC1=O.
What is the InChIKey of (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one?
The InChIKey is WGAYVDVJAJUGKO-UWJYBYFXSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h8,11-12H,2-7H2,1H3/t8-,11-,12-/m0/s1.
What are the key properties of (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one?
(5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one has a molecular weight of 278.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methylidene-5-[(2S)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]-3-oxobutyl]oxolan-2-one is sourced from PubChem (CID 162933265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).