[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate

C22H34O7 — CID 163185693

IUPAC[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate
SMILESC=C[C@](C)(CC/C=C(\C)CC(=O)C=C(C)C)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H34O7/c1-7-22(6,10-8-9-15(4)12-17(24)11-14(2)3)29-21-20(28-16(5)23)19(26)18(25)13-27-21/h7,9,11,18-21,25-26H,1,8,10,12-13H2,2-6H3/b15-9+/t18-,19+,20-,21+,22+/m0/s1
InChIKeyQDTLKMXDFKLFMH-LPUQRJMRSA-N
MW410.51 g/mol
LogP2.61
Rot. Bonds10

About [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate

[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate (PubChem CID 163185693) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate
PubChem CID163185693
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate
SMILESC=C[C@](C)(CC/C=C(\C)CC(=O)C=C(C)C)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H34O7/c1-7-22(6,10-8-9-15(4)12-17(24)11-14(2)3)29-21-20(28-16(5)23)19(26)18(25)13-27-21/h7,9,11,18-21,25-26H,1,8,10,12-13H2,2-6H3/b15-9+/t18-,19+,20-,21+,22+/m0/s1
InChIKeyQDTLKMXDFKLFMH-LPUQRJMRSA-N
XLogP2.61
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.61
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'}

Analyze [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

Capsianoside IV
CID 131751076
Apodoa
CID 6438552
Capsianoside V
CID 14610543
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 155518504
(2E)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
CID 23902356
(2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
CID 44566294
Citrusoside A
CID 50901156
(2E,8R)-8-({3,6-dideoxy-4-O-[(2E)-2-methylbut-2-enoyl]-alpha-L-arabino-hexopyranosyl}oxy)non-2-enoic acid
CID 86289766
NCGC00381025-01_C36H54O12_2,7-Octadienoic acid, 6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-, (2E)-
CID 45359737
Ncgc00380661-01_C23H36O12_
CID 75528926
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate
CID 131751869
Glucosyl (2E,6E,10x)-10,11-dihydroxy-2,6-farnesadienoate
CID 131752240

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate (CID 163185693) is [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate is C=C[C@](C)(CC/C=C(\C)CC(=O)C=C(C)C)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate?
The InChIKey is QDTLKMXDFKLFMH-LPUQRJMRSA-N. The full InChI is InChI=1S/C22H34O7/c1-7-22(6,10-8-9-15(4)12-17(24)11-14(2)3)29-21-20(28-16(5)23)19(26)18(25)13-27-21/h7,9,11,18-21,25-26H,1,8,10,12-13H2,2-6H3/b15-9+/t18-,19+,20-,21+,22+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate?
[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate has a molecular weight of 410.51 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 163185693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).