[(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate

C33H36O12 — CID 162895300

IUPAC[(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate
SMILESC[C@@H]1C[C@@H](OC(=O)C=Cc2ccccc2)[C@]2(O)C=CO[C@@H](OC(=O)C=Cc3ccccc3)[C@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H36O12/c1-20-18-24(43-25(35)14-12-21-8-4-2-5-9-21)32(40)16-17-41-31(44-26(36)15-13-22-10-6-3-7-11-22)33(20,32)45-30-29(39)28(38)27(37)23(19-34)42-30/h2-17,20,23-24,27-31,34,37-40H,18-19H2,1H3/t20-,23-,24-,27-,28+,29-,30+,31+,32-,33-/m1/s1
InChIKeyPQSOZQFYMOKRHT-SMWHUYBBSA-N
MW624.64 g/mol
LogP1.06
Rot. Bonds9

About [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate

[(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate (PubChem CID 162895300) has the molecular formula C33H36O12 and a molecular weight of 624.64 g/mol. Its IUPAC name is [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate
PubChem CID162895300
Molecular FormulaC33H36O12
Molecular Weight624.64 g/mol
Exact Mass624.22
IUPAC Name[(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate
SMILESC[C@@H]1C[C@@H](OC(=O)C=Cc2ccccc2)[C@]2(O)C=CO[C@@H](OC(=O)C=Cc3ccccc3)[C@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H36O12/c1-20-18-24(43-25(35)14-12-21-8-4-2-5-9-21)32(40)16-17-41-31(44-26(36)15-13-22-10-6-3-7-11-22)33(20,32)45-30-29(39)28(38)27(37)23(19-34)42-30/h2-17,20,23-24,27-31,34,37-40H,18-19H2,1H3/t20-,23-,24-,27-,28+,29-,30+,31+,32-,33-/m1/s1
InChIKeyPQSOZQFYMOKRHT-SMWHUYBBSA-N
XLogP1.06
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1S,4aS,5R,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-phenylprop-2-enoate
CID 10074460
[(1S,4aR,5S,7R,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 3-phenylprop-2-enoate
CID 162989219
[(1S,4aR,5R,7S,7aR)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-phenylprop-2-enoate
CID 11972597
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793
[5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
CID 23815413
[(1S,4aS,6S,7R,7aS)-4-formyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] 3-phenylprop-2-enoate
CID 163042037
methyl (1R,4aS,6S,7S,7aS)-4a,7-dihydroxy-7-methyl-6-(3-phenylprop-2-enoyloxy)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162888444
[4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate
CID 162944106
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate
CID 44551497
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 45360089
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[4,5-dihydroxy-2-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-phenylprop-2-enoate
CID 74155560

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate (CID 162895300) is [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate is C[C@@H]1C[C@@H](OC(=O)C=Cc2ccccc2)[C@]2(O)C=CO[C@@H](OC(=O)C=Cc3ccccc3)[C@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate?
The InChIKey is PQSOZQFYMOKRHT-SMWHUYBBSA-N. The full InChI is InChI=1S/C33H36O12/c1-20-18-24(43-25(35)14-12-21-8-4-2-5-9-21)32(40)16-17-41-31(44-26(36)15-13-22-10-6-3-7-11-22)33(20,32)45-30-29(39)28(38)27(37)23(19-34)42-30/h2-17,20,23-24,27-31,34,37-40H,18-19H2,1H3/t20-,23-,24-,27-,28+,29-,30+,31+,32-,33-/m1/s1.
What are the key properties of [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate?
[(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate has a molecular weight of 624.64 g/mol, XLogP of 1.06, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,5R,7R,7aS)-4a-hydroxy-7-methyl-1-(3-phenylprop-2-enoyloxy)-7a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7-tetrahydrocyclopenta[c]pyran-5-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162895300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).