[(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate

C21H32O7 — CID 147951913

IUPAC[(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate
SMILESC=C(C(=O)[C@H](COC(C)=O)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C)[C@@H](O)CC(=O)CC
InChIInChI=1S/C21H32O7/c1-7-9-12(3)20-21(6,28-20)19(26)16(11-27-14(5)22)18(25)13(4)17(24)10-15(23)8-2/h7,9,12,16-17,19-20,24,26H,4,8,10-11H2,1-3,5-6H3/b9-7-/t12-,16-,17-,19-,20+,21+/m0/s1
InChIKeyINTXVVAAMVADFD-YLZVMCIXSA-N
MW396.48 g/mol
LogP1.75
Rot. Bonds12

About [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate

[(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate (PubChem CID 147951913) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate.

Molecular Properties

Compound Name[(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate
PubChem CID147951913
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name[(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate
SMILESC=C(C(=O)[C@H](COC(C)=O)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C)[C@@H](O)CC(=O)CC
InChIInChI=1S/C21H32O7/c1-7-9-12(3)20-21(6,28-20)19(26)16(11-27-14(5)22)18(25)13(4)17(24)10-15(23)8-2/h7,9,12,16-17,19-20,24,26H,4,8,10-11H2,1-3,5-6H3/b9-7-/t12-,16-,17-,19-,20+,21+/m0/s1
InChIKeyINTXVVAAMVADFD-YLZVMCIXSA-N
XLogP1.75
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate?
The IUPAC name of [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate (CID 147951913) is [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate.
What is the SMILES notation for [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate?
The canonical SMILES for [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate is C=C(C(=O)[C@H](COC(C)=O)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C)[C@@H](O)CC(=O)CC.
What is the InChIKey of [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate?
The InChIKey is INTXVVAAMVADFD-YLZVMCIXSA-N. The full InChI is InChI=1S/C21H32O7/c1-7-9-12(3)20-21(6,28-20)19(26)16(11-27-14(5)22)18(25)13(4)17(24)10-15(23)8-2/h7,9,12,16-17,19-20,24,26H,4,8,10-11H2,1-3,5-6H3/b9-7-/t12-,16-,17-,19-,20+,21+/m0/s1.
What are the key properties of [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate?
[(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate has a molecular weight of 396.48 g/mol, XLogP of 1.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate is sourced from PubChem (CID 147951913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).