[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

C26H36O8 — CID 163036168

IUPAC[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
SMILESCC(=O)OCC1(CCc2ccoc2)C(C)C(OC(C)=O)C(OC(C)=O)C2(C)C1CCC1OC12C
InChIInChI=1S/C26H36O8/c1-15-22(32-17(3)28)23(33-18(4)29)24(5)20(7-8-21-25(24,6)34-21)26(15,14-31-16(2)27)11-9-19-10-12-30-13-19/h10,12-13,15,20-23H,7-9,11,14H2,1-6H3
InChIKeyPRUMRUYPEPUIQH-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.85
Rot. Bonds7

About [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

[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 (PubChem CID 163036168) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163036168
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[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
SMILESCC(=O)OCC1(CCc2ccoc2)C(C)C(OC(C)=O)C(OC(C)=O)C2(C)C1CCC1OC12C
InChIInChI=1S/C26H36O8/c1-15-22(32-17(3)28)23(33-18(4)29)24(5)20(7-8-21-25(24,6)34-21)26(15,14-31-16(2)27)11-9-19-10-12-30-13-19/h10,12-13,15,20-23H,7-9,11,14H2,1-6H3
InChIKeyPRUMRUYPEPUIQH-UHFFFAOYSA-N
XLogP3.85
TPSA104.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
CID 163185386
[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
[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate
CID 156602857
[(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
[(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
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921
(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553
[(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,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
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC1(CCc2ccoc2)C(C)C(OC(C)=O)C(OC(C)=O)C2(C)C1CCC1OC12C.
What is the InChIKey of [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?
The InChIKey is PRUMRUYPEPUIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O8/c1-15-22(32-17(3)28)23(33-18(4)29)24(5)20(7-8-21-25(24,6)34-21)26(15,14-31-16(2)27)11-9-19-10-12-30-13-19/h10,12-13,15,20-23H,7-9,11,14H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 476.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163036168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).