(2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid

C21H34O5 — CID 146682896

IUPAC(2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid
SMILESCC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCCC[C@@]1(C)C[C@@H](CO)C(=O)O1
InChIInChI=1S/C21H34O5/c1-15(10-16(2)11-17(3)12-19(23)24)8-6-5-7-9-21(4)13-18(14-22)20(25)26-21/h11-12,15,18,22H,5-10,13-14H2,1-4H3,(H,23,24)/b16-11+,17-12+/t15-,18+,21+/m1/s1
InChIKeyGTNWPOFMIVGESM-QQGUQAMYSA-N
MW366.50 g/mol
LogP4.25
Rot. Bonds11

About (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid

(2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid (PubChem CID 146682896) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid
PubChem CID146682896
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid
SMILESCC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCCC[C@@]1(C)C[C@@H](CO)C(=O)O1
InChIInChI=1S/C21H34O5/c1-15(10-16(2)11-17(3)12-19(23)24)8-6-5-7-9-21(4)13-18(14-22)20(25)26-21/h11-12,15,18,22H,5-10,13-14H2,1-4H3,(H,23,24)/b16-11+,17-12+/t15-,18+,21+/m1/s1
InChIKeyGTNWPOFMIVGESM-QQGUQAMYSA-N
XLogP4.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hymeglusin
CID 6440895
Eupatoriopicrin
CID 5281461
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 102364361
[(3aR,4S,9S,10Z,11aS)-9-hydroxy-10-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137640128
[(3aR,4R,6E,9S,10Z,11aR)-6,10-dimethyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 145955329
[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 44582750
Deacetyleupaserrin
CID 44582751
[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 44582777
Eupaserrin
CID 5281457
[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 14488484
4'-Deoxyprovincialin
CID 23815259
[(3aS,4R,6E,9S,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 44582753

Frequently Asked Questions

What is the IUPAC name of (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid?
The IUPAC name of (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid (CID 146682896) is (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid is CC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCCC[C@@]1(C)C[C@@H](CO)C(=O)O1.
What is the InChIKey of (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid?
The InChIKey is GTNWPOFMIVGESM-QQGUQAMYSA-N. The full InChI is InChI=1S/C21H34O5/c1-15(10-16(2)11-17(3)12-19(23)24)8-6-5-7-9-21(4)13-18(14-22)20(25)26-21/h11-12,15,18,22H,5-10,13-14H2,1-4H3,(H,23,24)/b16-11+,17-12+/t15-,18+,21+/m1/s1.
What are the key properties of (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid?
(2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid has a molecular weight of 366.50 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7R)-12-[(2S,4S)-4-(hydroxymethyl)-2-methyl-5-oxooxolan-2-yl]-3,5,7-trimethyldodeca-2,4-dienoic acid is sourced from PubChem (CID 146682896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).