[(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate

C32H42O15 — CID 10628195

About [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate

[(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate (PubChem CID 10628195) has the molecular formula C32H42O15 and a molecular weight of 666.67 g/mol. Its IUPAC name is [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate
• PubChem CID: 10628195
• Molecular Formula: C32H42O15
• Molecular Weight: 666.67 g/mol
• Exact Mass: 666.25
• IUPAC Name: [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C\c2ccc(O)cc2)C2C[C@H](O)[C@](O)(COC(C)=O)C12
• InChI: InChI=1S/C32H42O15/c1-4-16(2)29(40)47-30-25-21(11-23(36)32(25,41)15-44-17(3)34)19(13-42-30)14-43-31-28(27(39)26(38)22(12-33)45-31)46-24(37)10-7-18-5-8-20(35)9-6-18/h5-10,13,16,21-23,25-28,30-31,33,35-36,38-39,41H,4,11-12,14-15H2,1-3H3/b10-7-/t16?,21?,22-,23+,25?,26-,27+,28-,30?,31-,32-/m1/s1
• InChIKey: AAPLRLFRMAAIBE-RYINQYDWSA-N
• XLogP: -0.11
• TPSA: 227.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate?

The IUPAC name of [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate (CID 10628195) is [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate.

What is the SMILES notation for [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate?

The canonical SMILES for [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C\c2ccc(O)cc2)C2C[C@H](O)[C@](O)(COC(C)=O)C12.

What is the InChIKey of [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate?

The InChIKey is AAPLRLFRMAAIBE-RYINQYDWSA-N. The full InChI is InChI=1S/C32H42O15/c1-4-16(2)29(40)47-30-25-21(11-23(36)32(25,41)15-44-17(3)34)19(13-42-30)14-43-31-28(27(39)26(38)22(12-33)45-31)46-24(37)10-7-18-5-8-20(35)9-6-18/h5-10,13,16,21-23,25-28,30-31,33,35-36,38-39,41H,4,11-12,14-15H2,1-3H3/b10-7-/t16?,21?,22-,23+,25?,26-,27+,28-,30?,31-,32-/m1/s1.

What are the key properties of [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate?

[(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate has a molecular weight of 666.67 g/mol, XLogP of -0.11, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate is sourced from PubChem (CID 10628195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).