[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate

C21H34O8 — CID 162864571

IUPAC[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate
SMILESCC(C=C[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](C)O[C@H]1O
InChIInChI=1S/C21H34O8/c1-12(7-10-21(27)19(3,4)8-6-9-20(21,5)26)11-14(22)29-17-16(24)15(23)13(2)28-18(17)25/h7,10-11,13,15-18,23-27H,6,8-9H2,1-5H3/t13-,15+,16-,17+,18+,20+,21+/m0/s1
InChIKeyPWQKQVLQUSQBJV-CQZDOFRRSA-N
MW414.50 g/mol
LogP0.55
Rot. Bonds4

About [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate

[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate (PubChem CID 162864571) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate
PubChem CID162864571
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate
SMILESCC(C=C[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](C)O[C@H]1O
InChIInChI=1S/C21H34O8/c1-12(7-10-21(27)19(3,4)8-6-9-20(21,5)26)11-14(22)29-17-16(24)15(23)13(2)28-18(17)25/h7,10-11,13,15-18,23-27H,6,8-9H2,1-5H3/t13-,15+,16-,17+,18+,20+,21+/m0/s1
InChIKeyPWQKQVLQUSQBJV-CQZDOFRRSA-N
XLogP0.55
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate with MolForge

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Related Compounds

(2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
CID 126647164
(2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
CID 167698932
4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one
CID 123855925
methyl (2Z,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
CID 163003232
5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid
CID 162926230
[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 22524158
2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 11444592
(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate
CID 162924401
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 53239763
(2Z,4E)-5-[(1R,8S)-3-acetyloxy-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 91750632
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 91857368
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexane-1,2-diol
CID 5365936

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate (CID 162864571) is [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate is CC(C=C[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](C)O[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate?
The InChIKey is PWQKQVLQUSQBJV-CQZDOFRRSA-N. The full InChI is InChI=1S/C21H34O8/c1-12(7-10-21(27)19(3,4)8-6-9-20(21,5)26)11-14(22)29-17-16(24)15(23)13(2)28-18(17)25/h7,10-11,13,15-18,23-27H,6,8-9H2,1-5H3/t13-,15+,16-,17+,18+,20+,21+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate?
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate has a molecular weight of 414.50 g/mol, XLogP of 0.55, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 162864571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).