[(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate

C20H32O6 — CID 59116782

IUPAC[(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate
SMILESC/C=C1\C[C@@H](C[C@@H](O)C(C)C)O[C@@](O)(C(C)(C)/C=C/C=O)C1OC(C)=O
InChIInChI=1S/C20H32O6/c1-7-15-11-16(12-17(23)13(2)3)26-20(24,18(15)25-14(4)22)19(5,6)9-8-10-21/h7-10,13,16-18,23-24H,11-12H2,1-6H3/b9-8+,15-7+/t16-,17+,18?,20+/m0/s1
InChIKeyBLHZDIPIOOTNTP-FUDZKZKUSA-N
MW368.47 g/mol
LogP2.53
Rot. Bonds7

About [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate

[(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate (PubChem CID 59116782) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate
PubChem CID59116782
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name[(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate
SMILESC/C=C1\C[C@@H](C[C@@H](O)C(C)C)O[C@@](O)(C(C)(C)/C=C/C=O)C1OC(C)=O
InChIInChI=1S/C20H32O6/c1-7-15-11-16(12-17(23)13(2)3)26-20(24,18(15)25-14(4)22)19(5,6)9-8-10-21/h7-10,13,16-18,23-24H,11-12H2,1-6H3/b9-8+,15-7+/t16-,17+,18?,20+/m0/s1
InChIKeyBLHZDIPIOOTNTP-FUDZKZKUSA-N
XLogP2.53
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10864370
20-Methoxy-Fijianolide A
CID 56649407
Fijianolide A
CID 25112296
(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
CID 23656636
Fraxinuacidoside
CID 16681233
Iriomoteolide-1A
CID 16723501
(3E)-11,12-dihydroxy-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
CID 14102046
Methyl 5-glucosyl-5,6-dihydro-apo-4,4'-lycopenoate
CID 139585175
ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate
CID 11728420
ethyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563910
propan-2-yl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563911
Bafilomycin J
CID 139583355

Frequently Asked Questions

What is the IUPAC name of [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate?
The IUPAC name of [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate (CID 59116782) is [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate?
The canonical SMILES for [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate is C/C=C1\C[C@@H](C[C@@H](O)C(C)C)O[C@@](O)(C(C)(C)/C=C/C=O)C1OC(C)=O.
What is the InChIKey of [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate?
The InChIKey is BLHZDIPIOOTNTP-FUDZKZKUSA-N. The full InChI is InChI=1S/C20H32O6/c1-7-15-11-16(12-17(23)13(2)3)26-20(24,18(15)25-14(4)22)19(5,6)9-8-10-21/h7-10,13,16-18,23-24H,11-12H2,1-6H3/b9-8+,15-7+/t16-,17+,18?,20+/m0/s1.
What are the key properties of [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate?
[(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate has a molecular weight of 368.47 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,6S)-4-ethylidene-2-hydroxy-6-[(2R)-2-hydroxy-3-methylbutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] acetate is sourced from PubChem (CID 59116782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).