[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C28H38O8 — CID 54085150

IUPAC[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESC=CC(C)=CC=C(C(C)=CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC)O[C@@H]1CO)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C28H38O8/c1-9-15(2)10-11-20(24-17(4)12-21(33-7)18(5)19(24)6)16(3)13-23(30)36-27-22(14-29)35-28(34-8)26(32)25(27)31/h9-13,22,25-29,31-32H,1,14H2,2-8H3/t22-,25-,26-,27-,28+/m1/s1
InChIKeyMPXVDPWQOJNMHI-FJUXYKJISA-N
MW502.60 g/mol
LogP3.08
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 54085150) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID54085150
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESC=CC(C)=CC=C(C(C)=CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC)O[C@@H]1CO)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C28H38O8/c1-9-15(2)10-11-20(24-17(4)12-21(33-7)18(5)19(24)6)16(3)13-23(30)36-27-22(14-29)35-28(34-8)26(32)25(27)31/h9-13,22,25-29,31-32H,1,14H2,2-8H3/t22-,25-,26-,27-,28+/m1/s1
InChIKeyMPXVDPWQOJNMHI-FJUXYKJISA-N
XLogP3.08
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54032249
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54492726
(2R,4S,5S)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 153463753
(3R,4R,5R)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 58090235
1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 156582430
1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162833299
6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol;methane
CID 163618143
[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 74327017
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127243311
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 10533120
(1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
CID 44583821

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 54085150) is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is C=CC(C)=CC=C(C(C)=CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC)O[C@@H]1CO)c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is MPXVDPWQOJNMHI-FJUXYKJISA-N. The full InChI is InChI=1S/C28H38O8/c1-9-15(2)10-11-20(24-17(4)12-21(33-7)18(5)19(24)6)16(3)13-23(30)36-27-22(14-29)35-28(34-8)26(32)25(27)31/h9-13,22,25-29,31-32H,1,14H2,2-8H3/t22-,25-,26-,27-,28+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 502.60 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] 4-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 54085150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).