[(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate

C25H38O8 — CID 18606528

IUPAC[(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3C(OC(=O)C3CCCO3)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C25H38O8/c1-7-22(4)13-16(27)25(30)23(5)15(26)10-11-21(2,3)18(23)17(19(28)24(25,6)33-22)32-20(29)14-9-8-12-31-14/h7,14-15,17-19,26,28,30H,1,8-13H2,2-6H3/t14?,15-,17?,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyLEYGLNPZPAQNPO-UPCIKOEXSA-N
MW466.57 g/mol
LogP1.68
Rot. Bonds3

About [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate

[(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate (PubChem CID 18606528) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate
PubChem CID18606528
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name[(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3C(OC(=O)C3CCCO3)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C25H38O8/c1-7-22(4)13-16(27)25(30)23(5)15(26)10-11-21(2,3)18(23)17(19(28)24(25,6)33-22)32-20(29)14-9-8-12-31-14/h7,14-15,17-19,26,28,30H,1,8-13H2,2-6H3/t14?,15-,17?,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyLEYGLNPZPAQNPO-UPCIKOEXSA-N
XLogP1.68
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate?
The IUPAC name of [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate (CID 18606528) is [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate.
What is the SMILES notation for [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate?
The canonical SMILES for [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3C(OC(=O)C3CCCO3)[C@H](O)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate?
The InChIKey is LEYGLNPZPAQNPO-UPCIKOEXSA-N. The full InChI is InChI=1S/C25H38O8/c1-7-22(4)13-16(27)25(30)23(5)15(26)10-11-21(2,3)18(23)17(19(28)24(25,6)33-22)32-20(29)14-9-8-12-31-14/h7,14-15,17-19,26,28,30H,1,8-13H2,2-6H3/t14?,15-,17?,18-,19-,22-,23-,24+,25-/m0/s1.
What are the key properties of [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate?
[(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] oxolane-2-carboxylate is sourced from PubChem (CID 18606528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).