(1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one

C27H26O — CID 124837016

IUPAC(1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one
SMILESCC1=C(c2ccccc2)[C@]2(c3ccccc3)[C@H]3C=C[C@@H]([C@@H]4CC[C@@H]43)[C@]2(C)C1=O
InChIInChI=1S/C27H26O/c1-17-24(18-9-5-3-6-10-18)27(19-11-7-4-8-12-19)23-16-15-22(20-13-14-21(20)23)26(27,2)25(17)28/h3-12,15-16,20-23H,13-14H2,1-2H3/t20-,21+,22+,23+,26-,27+/m1/s1
InChIKeyWZOOUDLTRAKAHN-LLRKCLGTSA-N
MW366.50 g/mol
LogP5.83
Rot. Bonds2

About (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one

(1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one (PubChem CID 124837016) has the molecular formula C27H26O and a molecular weight of 366.50 g/mol. Its IUPAC name is (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one
PubChem CID124837016
Molecular FormulaC27H26O
Molecular Weight366.50 g/mol
Exact Mass366.20
IUPAC Name(1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one
SMILESCC1=C(c2ccccc2)[C@]2(c3ccccc3)[C@H]3C=C[C@@H]([C@@H]4CC[C@@H]43)[C@]2(C)C1=O
InChIInChI=1S/C27H26O/c1-17-24(18-9-5-3-6-10-18)27(19-11-7-4-8-12-19)23-16-15-22(20-13-14-21(20)23)26(27,2)25(17)28/h3-12,15-16,20-23H,13-14H2,1-2H3/t20-,21+,22+,23+,26-,27+/m1/s1
InChIKeyWZOOUDLTRAKAHN-LLRKCLGTSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one?
The IUPAC name of (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one (CID 124837016) is (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one.
What is the SMILES notation for (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one?
The canonical SMILES for (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one is CC1=C(c2ccccc2)[C@]2(c3ccccc3)[C@H]3C=C[C@@H]([C@@H]4CC[C@@H]43)[C@]2(C)C1=O.
What is the InChIKey of (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one?
The InChIKey is WZOOUDLTRAKAHN-LLRKCLGTSA-N. The full InChI is InChI=1S/C27H26O/c1-17-24(18-9-5-3-6-10-18)27(19-11-7-4-8-12-19)23-16-15-22(20-13-14-21(20)23)26(27,2)25(17)28/h3-12,15-16,20-23H,13-14H2,1-2H3/t20-,21+,22+,23+,26-,27+/m1/s1.
What are the key properties of (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one?
(1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one has a molecular weight of 366.50 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one is sourced from PubChem (CID 124837016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).