[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate

C27H40O8 — CID 162844614

IUPAC[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC12C(OC(C)=O)CC(C)C(C)(C3CC4CCOC4O3)C1C(O)CCC21CO1
InChIInChI=1S/C27H40O8/c1-6-15(2)23(30)32-14-27-21(34-17(4)28)11-16(3)25(5,20-12-18-8-10-31-24(18)35-20)22(27)19(29)7-9-26(27)13-33-26/h6,16,18-22,24,29H,7-14H2,1-5H3
InChIKeyBYLZDSBPRYUCTF-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.15
Rot. Bonds5

About [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate

[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate (PubChem CID 162844614) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
PubChem CID162844614
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC12C(OC(C)=O)CC(C)C(C)(C3CC4CCOC4O3)C1C(O)CCC21CO1
InChIInChI=1S/C27H40O8/c1-6-15(2)23(30)32-14-27-21(34-17(4)28)11-16(3)25(5,20-12-18-8-10-31-24(18)35-20)22(27)19(29)7-9-26(27)13-33-26/h6,16,18-22,24,29H,7-14H2,1-5H3
InChIKeyBYLZDSBPRYUCTF-UHFFFAOYSA-N
XLogP3.15
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 168680089
[(1S,2S,3R,4aR,5R,6S,8S,8aR)-5-[(3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] propanoate
CID 162898985
[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-4a-(acetyloxymethyl)-3-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbutanoate
CID 53462598
[(4R,4aR,5R,7R,8S,8aR)-8-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 162953135
[(4R,4aS,5R,7S,8S,8aR)-8-[(3aS,5R,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 124901633
[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
CID 162900526
[(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
CID 70697896
[4-[[8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl] 3-acetyloxybutanoate
CID 85164955
[(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate
CID 134150829
[3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 162890163
[(2S)-4-[(2S)-4-[[(2R,4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3S)-3-hydroxybutanoate
CID 10556509
[(2S)-4-[(2S)-4-[[(2R,4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,5R,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3S)-3-hydroxybutanoate
CID 101350402

Frequently Asked Questions

What is the IUPAC name of [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate?
The IUPAC name of [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate (CID 162844614) is [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate.
What is the SMILES notation for [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate?
The canonical SMILES for [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCC12C(OC(C)=O)CC(C)C(C)(C3CC4CCOC4O3)C1C(O)CCC21CO1.
What is the InChIKey of [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate?
The InChIKey is BYLZDSBPRYUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O8/c1-6-15(2)23(30)32-14-27-21(34-17(4)28)11-16(3)25(5,20-12-18-8-10-31-24(18)35-20)22(27)19(29)7-9-26(27)13-33-26/h6,16,18-22,24,29H,7-14H2,1-5H3.
What are the key properties of [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate?
[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate has a molecular weight of 492.61 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate is sourced from PubChem (CID 162844614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).