[(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate

C33H42O9 — CID 10817089

IUPAC[(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@](C)([C@@H]2C[C@H]3CCO[C@H]3O2)[C@H]2[C@H](OC(C)=O)CC[C@@H](C=O)[C@]2(C)[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H42O9/c1-19-28(40-21(3)36)30(42-27(37)14-11-22-9-7-6-8-10-22)33(5)24(18-34)12-13-25(39-20(2)35)29(33)32(19,4)26-17-23-15-16-38-31(23)41-26/h6-11,14,18-19,23-26,28-31H,12-13,15-17H2,1-5H3/b14-11+/t19-,23-,24+,25-,26+,28-,29-,30+,31+,32-,33+/m1/s1
InChIKeyDYIVBKFRARZFFH-YXOXRXPQSA-N
MW582.69 g/mol
LogP4.51
Rot. Bonds7

About [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate

[(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate (PubChem CID 10817089) has the molecular formula C33H42O9 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID10817089
Molecular FormulaC33H42O9
Molecular Weight582.69 g/mol
Exact Mass582.28
IUPAC Name[(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@](C)([C@@H]2C[C@H]3CCO[C@H]3O2)[C@H]2[C@H](OC(C)=O)CC[C@@H](C=O)[C@]2(C)[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H42O9/c1-19-28(40-21(3)36)30(42-27(37)14-11-22-9-7-6-8-10-22)33(5)24(18-34)12-13-25(39-20(2)35)29(33)32(19,4)26-17-23-15-16-38-31(23)41-26/h6-11,14,18-19,23-26,28-31H,12-13,15-17H2,1-5H3/b14-11+/t19-,23-,24+,25-,26+,28-,29-,30+,31+,32-,33+/m1/s1
InChIKeyDYIVBKFRARZFFH-YXOXRXPQSA-N
XLogP4.51
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate (CID 10817089) is [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@@H]1[C@@H](C)[C@](C)([C@@H]2C[C@H]3CCO[C@H]3O2)[C@H]2[C@H](OC(C)=O)CC[C@@H](C=O)[C@]2(C)[C@H]1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is DYIVBKFRARZFFH-YXOXRXPQSA-N. The full InChI is InChI=1S/C33H42O9/c1-19-28(40-21(3)36)30(42-27(37)14-11-22-9-7-6-8-10-22)33(5)24(18-34)12-13-25(39-20(2)35)29(33)32(19,4)26-17-23-15-16-38-31(23)41-26/h6-11,14,18-19,23-26,28-31H,12-13,15-17H2,1-5H3/b14-11+/t19-,23-,24+,25-,26+,28-,29-,30+,31+,32-,33+/m1/s1.
What are the key properties of [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate?
[(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 582.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,4aR,5R,8R,8aR)-4-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2,5-diacetyloxy-8-formyl-3,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10817089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).