[(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate

C17H22O3 — CID 15379133

IUPAC[(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
SMILESC=C1CC[C@@H](OC(C)=O)[C@]2(C)Cc3occ(C)c3C[C@@H]12
InChIInChI=1S/C17H22O3/c1-10-5-6-16(20-12(3)18)17(4)8-15-13(7-14(10)17)11(2)9-19-15/h9,14,16H,1,5-8H2,2-4H3/t14-,16+,17+/m0/s1
InChIKeyRVODLNSWAHTRAO-USXIJHARSA-N
MW274.36 g/mol
LogP3.59
Rot. Bonds1

About [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate

[(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate (PubChem CID 15379133) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate.

Molecular Properties

Compound Name[(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
PubChem CID15379133
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
SMILESC=C1CC[C@@H](OC(C)=O)[C@]2(C)Cc3occ(C)c3C[C@@H]12
InChIInChI=1S/C17H22O3/c1-10-5-6-16(20-12(3)18)17(4)8-15-13(7-14(10)17)11(2)9-19-15/h9,14,16H,1,5-8H2,2-4H3/t14-,16+,17+/m0/s1
InChIKeyRVODLNSWAHTRAO-USXIJHARSA-N
XLogP3.59
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate with MolForge

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Related Compounds

[(8R)-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] acetate
CID 91748551
[(4aS,8R,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 14258972
3,8a-dimethyl-5-methylidene-4a,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-8-one
CID 131751397
[(1R,2R,9S,10R,12R)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate
CID 163066062
(5aS,8aS)-1-methyl-5,8-dimethylidene-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan
CID 10608682
(8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) acetate
CID 162843078
[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163022414
3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
CID 163033032
[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate
CID 91748793
[(4S,4aS,5R,6S,8aS)-4-ethoxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 177426534
[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate
CID 163040440
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
CID 162954825

Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate?
The IUPAC name of [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate (CID 15379133) is [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate.
What is the SMILES notation for [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate?
The canonical SMILES for [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate is C=C1CC[C@@H](OC(C)=O)[C@]2(C)Cc3occ(C)c3C[C@@H]12.
What is the InChIKey of [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate?
The InChIKey is RVODLNSWAHTRAO-USXIJHARSA-N. The full InChI is InChI=1S/C17H22O3/c1-10-5-6-16(20-12(3)18)17(4)8-15-13(7-14(10)17)11(2)9-19-15/h9,14,16H,1,5-8H2,2-4H3/t14-,16+,17+/m0/s1.
What are the key properties of [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate?
[(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate is sourced from PubChem (CID 15379133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).