[5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate

C25H34O7 — CID 14707164

IUPAC[5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C2(CC(c3ccoc3)OC2=O)C2(O)CCC3OC3(C)C12C
InChIInChI=1S/C25H34O7/c1-6-14(2)20(26)31-19-11-15(3)24(12-17(30-21(24)27)16-8-10-29-13-16)25(28)9-7-18-23(5,32-18)22(19,25)4/h8,10,13-15,17-19,28H,6-7,9,11-12H2,1-5H3
InChIKeyNFNNJFPVLGHNPC-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.94
Rot. Bonds4

About [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate

[5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate (PubChem CID 14707164) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate
PubChem CID14707164
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C2(CC(c3ccoc3)OC2=O)C2(O)CCC3OC3(C)C12C
InChIInChI=1S/C25H34O7/c1-6-14(2)20(26)31-19-11-15(3)24(12-17(30-21(24)27)16-8-10-29-13-16)25(28)9-7-18-23(5,32-18)22(19,25)4/h8,10,13-15,17-19,28H,6-7,9,11-12H2,1-5H3
InChIKeyNFNNJFPVLGHNPC-UHFFFAOYSA-N
XLogP3.94
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate with MolForge

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Related Compounds

(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
[(1R,2R,4aR,5R,5'R,6S,8aS)-5'-(furan-3-yl)-1,4a,6-trihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] acetate
CID 162865620
CID 102056498
CID 102056498
CID 11145571
CID 11145571
methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate
CID 163107316
[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 162902846
[(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate
CID 163089319
[(1R,2S,5R,6S,13R,14S,16R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (2S)-2-methylbutanoate
CID 162972935
[(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
CID 132555722
[6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate
CID 73226707
Clerodane 6,7-dione
CID 5458784
[(1R,2R,3R,5R,5'R,6R,8aS)-5'-(furan-3-yl)-1,3-dihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,6,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] (Z)-2-methylbut-2-enoate
CID 162854968

Frequently Asked Questions

What is the IUPAC name of [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate?
The IUPAC name of [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate (CID 14707164) is [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate.
What is the SMILES notation for [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate?
The canonical SMILES for [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C2(CC(c3ccoc3)OC2=O)C2(O)CCC3OC3(C)C12C.
What is the InChIKey of [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate?
The InChIKey is NFNNJFPVLGHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O7/c1-6-14(2)20(26)31-19-11-15(3)24(12-17(30-21(24)27)16-8-10-29-13-16)25(28)9-7-18-23(5,32-18)22(19,25)4/h8,10,13-15,17-19,28H,6-7,9,11-12H2,1-5H3.
What are the key properties of [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate?
[5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate has a molecular weight of 446.54 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate is sourced from PubChem (CID 14707164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).