(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]

C26H26O — CID 142475674

IUPAC(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]
SMILESC=C1c2ccccc2O[C@@]12C[C@@]1(C)C2=CC[C@]2(C)c3ccccc3CC[C@@H]12
InChIInChI=1S/C26H26O/c1-17-19-9-5-7-11-21(19)27-26(17)16-25(3)22-13-12-18-8-4-6-10-20(18)24(22,2)15-14-23(25)26/h4-11,14,22H,1,12-13,15-16H2,2-3H3/t22-,24-,25-,26+/m1/s1
InChIKeyNRLUVQDAVCVHCX-RCOXAODPSA-N
MW354.49 g/mol
LogP6.09
Rot. Bonds

About (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]

(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] (PubChem CID 142475674) has the molecular formula C26H26O and a molecular weight of 354.49 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID142475674
Molecular FormulaC26H26O
Molecular Weight354.49 g/mol
Exact Mass354.20
IUPAC Name(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]
SMILESC=C1c2ccccc2O[C@@]12C[C@@]1(C)C2=CC[C@]2(C)c3ccccc3CC[C@@H]12
InChIInChI=1S/C26H26O/c1-17-19-9-5-7-11-21(19)27-26(17)16-25(3)22-13-12-18-8-4-6-10-20(18)24(22,2)15-14-23(25)26/h4-11,14,22H,1,12-13,15-16H2,2-3H3/t22-,24-,25-,26+/m1/s1
InChIKeyNRLUVQDAVCVHCX-RCOXAODPSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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] with MolForge

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Related Compounds

(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
1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene
CID 123682329
(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
(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine
CID 3733027
(9bR)-2,2,9b-trimethyl-4,5-dihydro-3aH-benzo[g][1,3]benzodioxole
CID 121400495
(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
CID 11822169
1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
CID 144508012
(2R)-2-methyl-3-methylidene-1-benzofuran-2-carboxylic acid
CID 86339718
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598
4,10b-dimethyl-1,2,3,4a,5,6-hexahydrobenzo[f]quinoline
CID 15555065
3-ethylsulfanyl-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 138976078
9-methyl-10H-anthracen-9-ol;9-methylfluoren-9-ol;9-methylxanthen-9-ol
CID 158296275

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C=C1c2ccccc2O[C@@]12C[C@@]1(C)C2=CC[C@]2(C)c3ccccc3CC[C@@H]12.
What is the InChIKey of (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]?
The InChIKey is NRLUVQDAVCVHCX-RCOXAODPSA-N. The full InChI is InChI=1S/C26H26O/c1-17-19-9-5-7-11-21(19)27-26(17)16-25(3)22-13-12-18-8-4-6-10-20(18)24(22,2)15-14-23(25)26/h4-11,14,22H,1,12-13,15-16H2,2-3H3/t22-,24-,25-,26+/m1/s1.
What are the key properties of (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]?
(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] has a molecular weight of 354.49 g/mol, XLogP of 6.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 142475674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).