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

C28H36O12 — CID 11376460

IUPAC[(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)C(=O)[C@](C)(OC(C)=O)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](OC(C)=O)[C@]21CO1
InChIInChI=1S/C28H36O12/c1-16(29)36-14-26-23(39-18(3)31)22(33)25(6,40-19(4)32)24(5,10-7-20-9-12-35-13-20)28(26,34)11-8-21(38-17(2)30)27(26)15-37-27/h9,12-13,21,23,34H,7-8,10-11,14-15H2,1-6H3/t21-,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeySARUBGGLRQRORJ-JEXOSSJKSA-N
MW564.58 g/mol
LogP1.83
Rot. Bonds8

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

[(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate (PubChem CID 11376460) has the molecular formula C28H36O12 and a molecular weight of 564.58 g/mol. Its IUPAC name is [(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
PubChem CID11376460
Molecular FormulaC28H36O12
Molecular Weight564.58 g/mol
Exact Mass564.22
IUPAC Name[(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)C(=O)[C@](C)(OC(C)=O)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](OC(C)=O)[C@]21CO1
InChIInChI=1S/C28H36O12/c1-16(29)36-14-26-23(39-18(3)31)22(33)25(6,40-19(4)32)24(5,10-7-20-9-12-35-13-20)28(26,34)11-8-21(38-17(2)30)27(26)15-37-27/h9,12-13,21,23,34H,7-8,10-11,14-15H2,1-6H3/t21-,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeySARUBGGLRQRORJ-JEXOSSJKSA-N
XLogP1.83
TPSA168.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

[(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
[(2S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-5-hydroxy-1,1,4a,6-tetramethyl-8-oxo-2,3,4,8a-tetrahydronaphthalen-2-yl] acetate
CID 11581579
[(4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11717723
[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 85282816
[(1S,4R,4aR,5S,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-1,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 10810532
[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 162844116
[(1S,2S,4R,4aS,5S,8aR)-1-[2-(furan-3-yl)ethyl]-4-hydroxy-1,2-dimethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate
CID 162998407
[6,7-diacetyloxy-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]methyl acetate
CID 163036168
[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 162932964
[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
CID 25180520
[6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate
CID 14805993

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The IUPAC name of [(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate (CID 11376460) is [(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The canonical SMILES for [(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate is CC(=O)OC[C@@]12[C@@H](OC(C)=O)C(=O)[C@](C)(OC(C)=O)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](OC(C)=O)[C@]21CO1.
What is the InChIKey of [(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
The InChIKey is SARUBGGLRQRORJ-JEXOSSJKSA-N. The full InChI is InChI=1S/C28H36O12/c1-16(29)36-14-26-23(39-18(3)31)22(33)25(6,40-19(4)32)24(5,10-7-20-9-12-35-13-20)28(26,34)11-8-21(38-17(2)30)27(26)15-37-27/h9,12-13,21,23,34H,7-8,10-11,14-15H2,1-6H3/t21-,23-,24-,25-,26-,27+,28-/m0/s1.
What are the key properties of [(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate?
[(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate has a molecular weight of 564.58 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate is sourced from PubChem (CID 11376460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).