(1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene

C30H26O2 — CID 98164270

IUPAC(1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene
SMILESCOc1c2c(c(OC)c3c(-c4ccccc4)ccc(-c4ccccc4)c13)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C30H26O2/c1-31-29-25-21-13-15-22(16-14-21)26(25)30(32-2)28-24(20-11-7-4-8-12-20)18-17-23(27(28)29)19-9-5-3-6-10-19/h3-13,15,17-18,21-22H,14,16H2,1-2H3/t21-,22-/m0/s1
InChIKeyODOGARMFEMCUBA-VXKWHMMOSA-N
MW418.54 g/mol
LogP7.72
Rot. Bonds4

About (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene

(1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene (PubChem CID 98164270) has the molecular formula C30H26O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene.

Molecular Properties

Compound Name(1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene
PubChem CID98164270
Molecular FormulaC30H26O2
Molecular Weight418.54 g/mol
Exact Mass418.19
IUPAC Name(1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene
SMILESCOc1c2c(c(OC)c3c(-c4ccccc4)ccc(-c4ccccc4)c13)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C30H26O2/c1-31-29-25-21-13-15-22(16-14-21)26(25)30(32-2)28-24(20-11-7-4-8-12-20)18-17-23(27(28)29)19-9-5-3-6-10-19/h3-13,15,17-18,21-22H,14,16H2,1-2H3/t21-,22-/m0/s1
InChIKeyODOGARMFEMCUBA-VXKWHMMOSA-N
XLogP7.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene with MolForge

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Related Compounds

(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene
CID 98153987
adamantane;tris(1,2,3-trimethoxy-4-phenylbenzene)
CID 175349946
2-methoxy-1,3-diphenylbenzene
CID 23524590
6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814
(1R,8R)-3,6-dimethoxytricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene
CID 98162391
(1S,5R,8S,12R)-3,10-dimethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaene
CID 14971118
2-cyclopropyl-4-methoxy-1-phenylbenzene
CID 173009156
3-methoxy-2-methyl-4-phenylphenol
CID 45097393
(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90871097
2,3-dimethoxy-4-phenylbenzoic acid
CID 22633208
2-methoxy-1,4-dimethyl-3,5-diphenylbenzene
CID 173306181
1-iodo-2-methoxy-3-phenylbenzene
CID 164896113

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene?
The IUPAC name of (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene (CID 98164270) is (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene.
What is the SMILES notation for (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene?
The canonical SMILES for (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene is COc1c2c(c(OC)c3c(-c4ccccc4)ccc(-c4ccccc4)c13)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene?
The InChIKey is ODOGARMFEMCUBA-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H26O2/c1-31-29-25-21-13-15-22(16-14-21)26(25)30(32-2)28-24(20-11-7-4-8-12-20)18-17-23(27(28)29)19-9-5-3-6-10-19/h3-13,15,17-18,21-22H,14,16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene?
(1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene has a molecular weight of 418.54 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene is sourced from PubChem (CID 98164270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).