[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate

C24H32O8 — CID 14845536

IUPAC[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@H](CC[C@H](OC(C)=O)[C@]13CO3)[C@@](C)(CCc1ccoc1)[C@H](C)C(=O)[C@@H]2O
InChIInChI=1S/C24H32O8/c1-14-20(27)21(28)23(12-30-15(2)25)18(22(14,4)9-7-17-8-10-29-11-17)5-6-19(32-16(3)26)24(23)13-31-24/h8,10-11,14,18-19,21,28H,5-7,9,12-13H2,1-4H3/t14-,18-,19+,21+,22+,23+,24-/m1/s1
InChIKeyGTJXDGIYMWUALM-ZGJPEDHDSA-N
MW448.51 g/mol
LogP2.46
Rot. Bonds6

About [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate

[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate (PubChem CID 14845536) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
PubChem CID14845536
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@H](CC[C@H](OC(C)=O)[C@]13CO3)[C@@](C)(CCc1ccoc1)[C@H](C)C(=O)[C@@H]2O
InChIInChI=1S/C24H32O8/c1-14-20(27)21(28)23(12-30-15(2)25)18(22(14,4)9-7-17-8-10-29-11-17)5-6-19(32-16(3)26)24(23)13-31-24/h8,10-11,14,18-19,21,28H,5-7,9,12-13H2,1-4H3/t14-,18-,19+,21+,22+,23+,24-/m1/s1
InChIKeyGTJXDGIYMWUALM-ZGJPEDHDSA-N
XLogP2.46
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The IUPAC name of [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate (CID 14845536) is [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The canonical SMILES for [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate is CC(=O)OC[C@@]12[C@H](CC[C@H](OC(C)=O)[C@]13CO3)[C@@](C)(CCc1ccoc1)[C@H](C)C(=O)[C@@H]2O.
What is the InChIKey of [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The InChIKey is GTJXDGIYMWUALM-ZGJPEDHDSA-N. The full InChI is InChI=1S/C24H32O8/c1-14-20(27)21(28)23(12-30-15(2)25)18(22(14,4)9-7-17-8-10-29-11-17)5-6-19(32-16(3)26)24(23)13-31-24/h8,10-11,14,18-19,21,28H,5-7,9,12-13H2,1-4H3/t14-,18-,19+,21+,22+,23+,24-/m1/s1.
What are the key properties of [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate has a molecular weight of 448.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate is sourced from PubChem (CID 14845536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).