(1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one

C41H40O4 — CID 161466814

IUPAC(1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one
SMILESC[C@@]12CCCC=C1[C@@]1(C2)Oc2ccccc2C1=O.C[C@]12C[C@@]3(Oc4ccccc4C3=O)C1=CC[C@]1(C)c3ccccc3CC[C@@H]21
InChIInChI=1S/C25H24O2.C16H16O2/c1-23-14-13-21-24(2,20(23)12-11-16-7-3-5-9-18(16)23)15-25(21)22(26)17-8-4-6-10-19(17)27-25;1-15-9-5-4-8-13(15)16(10-15)14(17)11-6-2-3-7-12(11)18-16/h3-10,13,20H,11-12,14-15H2,1-2H3;2-3,6-8H,4-5,9-10H2,1H3/t20-,23-,24-,25-;15-,16+/m10/s1
InChIKeyWCNVCHHMDZSSSK-CHJNKORMSA-N
MW596.77 g/mol
LogP8.78
Rot. Bonds

About (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one

(1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one (PubChem CID 161466814) has the molecular formula C41H40O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one.

Molecular Properties

Compound Name(1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one
PubChem CID161466814
Molecular FormulaC41H40O4
Molecular Weight596.77 g/mol
Exact Mass596.29
IUPAC Name(1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one
SMILESC[C@@]12CCCC=C1[C@@]1(C2)Oc2ccccc2C1=O.C[C@]12C[C@@]3(Oc4ccccc4C3=O)C1=CC[C@]1(C)c3ccccc3CC[C@@H]21
InChIInChI=1S/C25H24O2.C16H16O2/c1-23-14-13-21-24(2,20(23)12-11-16-7-3-5-9-18(16)23)15-25(21)22(26)17-8-4-6-10-19(17)27-25;1-15-9-5-4-8-13(15)16(10-15)14(17)11-6-2-3-7-12(11)18-16/h3-10,13,20H,11-12,14-15H2,1-2H3;2-3,6-8H,4-5,9-10H2,1H3/t20-,23-,24-,25-;15-,16+/m10/s1
InChIKeyWCNVCHHMDZSSSK-CHJNKORMSA-N
XLogP8.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one with MolForge

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Related Compounds

(1'S,2S,10'R,11'R)-1',11'-dimethyl-3-methylidenespiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]
CID 142475674
(2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one
CID 160667918
1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene
CID 123682329
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598
1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
CID 144508012
(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine
CID 3733027
spiro[2,3-dihydro-1H-naphthalene-4,3'-2-benzofuran]-1'-one
CID 19904308
spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
CID 13053011
(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
CID 11822169
(2S,5S)-5-methylspiro[1,3-dioxolane-2,4'-2,3-dihydro-1H-naphthalene]-4-one
CID 14546289
spiro[1H-indole-3,2'-3,4-dihydrochromene]-2-one
CID 166063555
2-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3H-inden-1-one
CID 11737107

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one?
The IUPAC name of (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one (CID 161466814) is (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one.
What is the SMILES notation for (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one?
The canonical SMILES for (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one is C[C@@]12CCCC=C1[C@@]1(C2)Oc2ccccc2C1=O.C[C@]12C[C@@]3(Oc4ccccc4C3=O)C1=CC[C@]1(C)c3ccccc3CC[C@@H]21.
What is the InChIKey of (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one?
The InChIKey is WCNVCHHMDZSSSK-CHJNKORMSA-N. The full InChI is InChI=1S/C25H24O2.C16H16O2/c1-23-14-13-21-24(2,20(23)12-11-16-7-3-5-9-18(16)23)15-25(21)22(26)17-8-4-6-10-19(17)27-25;1-15-9-5-4-8-13(15)16(10-15)14(17)11-6-2-3-7-12(11)18-16/h3-10,13,20H,11-12,14-15H2,1-2H3;2-3,6-8H,4-5,9-10H2,1H3/t20-,23-,24-,25-;15-,16+/m10/s1.
What are the key properties of (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one?
(1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one has a molecular weight of 596.77 g/mol, XLogP of 8.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one is sourced from PubChem (CID 161466814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).