[(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate

C29H38O10 — CID 10530620

About [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate

[(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 10530620) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 10530620
• Molecular Formula: C29H38O10
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate
• SMILES: C[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@]2(C)[C@H](C(=O)[C@@H](O)C[C@]2(O)CO)[C@@]1(C)[C@@H]1C[C@@]2(O)CCO[C@H]2O1
• InChI: InChI=1S/C29H38O10/c1-16-22(39-20(32)10-9-17-7-5-4-6-8-17)24(34)27(3)23(21(33)18(31)13-29(27,36)15-30)26(16,2)19-14-28(35)11-12-37-25(28)38-19/h4-10,16,18-19,22-25,30-31,34-36H,11-15H2,1-3H3/b10-9+/t16-,18+,19+,22-,23-,24+,25+,26-,27+,28+,29+/m1/s1
• InChIKey: ARHYTIGRXUYMMP-IHUTYRIWSA-N
• XLogP: 0.57
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate (CID 10530620) is [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate is C[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@]2(C)[C@H](C(=O)[C@@H](O)C[C@]2(O)CO)[C@@]1(C)[C@@H]1C[C@@]2(O)CCO[C@H]2O1.

What is the InChIKey of [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is ARHYTIGRXUYMMP-IHUTYRIWSA-N. The full InChI is InChI=1S/C29H38O10/c1-16-22(39-20(32)10-9-17-7-5-4-6-8-17)24(34)27(3)23(21(33)18(31)13-29(27,36)15-30)26(16,2)19-14-28(35)11-12-37-25(28)38-19/h4-10,16,18-19,22-25,30-31,34-36H,11-15H2,1-3H3/b10-9+/t16-,18+,19+,22-,23-,24+,25+,26-,27+,28+,29+/m1/s1.

What are the key properties of [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate?

[(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 546.61 g/mol, XLogP of 0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4S,4aR,6S,8R,8aS)-4-[(3aS,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-1,6,8-trihydroxy-8-(hydroxymethyl)-3,4,8a-trimethyl-5-oxo-1,2,3,4a,6,7-hexahydronaphthalen-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10530620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).