methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

C28H30O14 — CID 46881625

IUPACmethyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](O)c2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20-,21-,22+,23-,26+,27+,28-/m1/s1
InChIKeyBDUPWFOFVQZENO-HRCCQKLCSA-N
MW590.53 g/mol
LogP-0.75
Rot. Bonds7

About methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (PubChem CID 46881625) has the molecular formula C28H30O14 and a molecular weight of 590.53 g/mol. Its IUPAC name is methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID46881625
Molecular FormulaC28H30O14
Molecular Weight590.53 g/mol
Exact Mass590.16
IUPAC Namemethyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](O)c2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20-,21-,22+,23-,26+,27+,28-/m1/s1
InChIKeyBDUPWFOFVQZENO-HRCCQKLCSA-N
XLogP-0.75
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (CID 46881625) is methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](O)c2ccc(O)cc2)C(=O)O1.
What is the InChIKey of methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The InChIKey is BDUPWFOFVQZENO-HRCCQKLCSA-N. The full InChI is InChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20-,21-,22+,23-,26+,27+,28-/m1/s1.
What are the key properties of methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate has a molecular weight of 590.53 g/mol, XLogP of -0.75, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is sourced from PubChem (CID 46881625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).