[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate

C23H24O5 — CID 20975238

IUPAC[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate
SMILESCC1=CC(=O)C2=C(C)C[C@H](OC(=O)Cc3ccccc3)C3C(C)C(=O)O[C@@H]3C12
InChIInChI=1S/C23H24O5/c1-12-9-16(24)19-13(2)10-17(21-14(3)23(26)28-22(21)20(12)19)27-18(25)11-15-7-5-4-6-8-15/h4-9,14,17,20-22H,10-11H2,1-3H3/t14?,17-,20?,21?,22+/m0/s1
InChIKeyNNLJICJPZZZIFI-SDMHYHOBSA-N
MW380.44 g/mol
LogP3.18
Rot. Bonds3

About [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate

[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate (PubChem CID 20975238) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate
PubChem CID20975238
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate
SMILESCC1=CC(=O)C2=C(C)C[C@H](OC(=O)Cc3ccccc3)C3C(C)C(=O)O[C@@H]3C12
InChIInChI=1S/C23H24O5/c1-12-9-16(24)19-13(2)10-17(21-14(3)23(26)28-22(21)20(12)19)27-18(25)11-15-7-5-4-6-8-15/h4-9,14,17,20-22H,10-11H2,1-3H3/t14?,17-,20?,21?,22+/m0/s1
InChIKeyNNLJICJPZZZIFI-SDMHYHOBSA-N
XLogP3.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate?
The IUPAC name of [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate (CID 20975238) is [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate.
What is the SMILES notation for [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate?
The canonical SMILES for [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate is CC1=CC(=O)C2=C(C)C[C@H](OC(=O)Cc3ccccc3)C3C(C)C(=O)O[C@@H]3C12.
What is the InChIKey of [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate?
The InChIKey is NNLJICJPZZZIFI-SDMHYHOBSA-N. The full InChI is InChI=1S/C23H24O5/c1-12-9-16(24)19-13(2)10-17(21-14(3)23(26)28-22(21)20(12)19)27-18(25)11-15-7-5-4-6-8-15/h4-9,14,17,20-22H,10-11H2,1-3H3/t14?,17-,20?,21?,22+/m0/s1.
What are the key properties of [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate?
[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate has a molecular weight of 380.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate is sourced from PubChem (CID 20975238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).